Dy3Co29(Si2B5)2

High-Entropy Materials HEA

MP-ID: mp-758934 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

Dy3Co29(Si2B5)2

MP-ID

mp-758934

Elements

Sites

Density

8.2760

g/cm³

Volume

969.93

Å³

Cell a

11.1334

Cell b

11.1334

Cell c

7.8250

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
19.57	4.5360	14.0	(2,0,1)
22.59	3.9362	10.9	(2,2,0)
22.73	3.9125	5.4	(0,0,2)
25.30	3.5207	4.1	(3,1,0)
25.33	3.5164	4.4	(2,2,1)
25.42	3.5037	4.4	(1,1,2)
32.16	2.7833	2.8	(4,0,0)
32.26	2.7749	5.6	(2,2,2)
33.28	2.6925	4.2	(3,0,2)
34.17	2.6242	12.5	(3,3,0)
34.19	2.6224	2.3	(4,0,1)
34.26	2.6171	4.9	(3,1,2)
34.38	2.6083	6.4	(0,0,3)
35.16	2.5525	1.4	(4,1,1)
36.08	2.4895	7.6	(4,2,0)
36.10	2.4880	7.8	(3,3,1)
36.28	2.4760	7.8	(1,1,3)
37.93	2.3723	85.1	(4,2,1)
38.10	2.3619	41.6	(2,0,3)
39.74	2.2680	100.0	(4,0,2)
41.35	2.1834	8.0	(5,1,0)
41.43	2.1794	6.6	(3,3,2)
41.53	2.1743	7.4	(2,2,3)
42.20	2.1417	4.5	(5,0,1)

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Energy Properties

Formation Energy/atom

-0.40585

eV/atom

Energy/atom

-7.12801

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.1280

eV/atom

Volume/atom

10.54

Å³

c/a Ratio

0.7029

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

36.9739

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.038120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.630

Element Family

3d-TM

Solute Fraction

0.370

Interstitial Fraction

0.304

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4223

J/mol·K

Ω Parameter

0.4775

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.869%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1843

smaller = more stable mixing

VEC

7.326

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.187

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7307

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacesoo aaaebizp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758934

Reference Citation

The crystal structure and related material properties of Dy3Co29(Si2B5)2 were obtained from the Materials Project database (MP-ID: mp-758934, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Dy3Co29(Si2B5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.13335500
_cell_length_b   11.13335500
_cell_length_c   7.82503100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Co29(Si2B5)2
_chemical_formula_sum   'Dy6 Co58 Si8 B20'
_cell_volume   969.92506208
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Dy  Dy0  1  0.75000000  0.25000000  0.00000000  1.0
  Dy  Dy1  1  0.25000000  0.25000000  0.00000000  1.0
  Dy  Dy2  1  0.50000000  0.50000000  0.50000000  1.0
  Dy  Dy3  1  0.75000000  0.75000000  0.00000000  1.0
  Dy  Dy4  1  0.25000000  0.75000000  0.00000000  1.0
  Dy  Dy5  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co6  1  0.00000000  0.27224700  0.47399800  1.0
  Co  Co7  1  0.33847600  0.32570000  0.33591300  1.0
  Co  Co8  1  0.66152400  0.32570000  0.33591300  1.0
  Co  Co9  1  0.00000000  0.33552900  0.97099800  1.0
  Co  Co10  1  0.32570000  0.33847600  0.66408700  1.0
  Co  Co11  1  0.67430000  0.33847600  0.66408700  1.0
  Co  Co12  1  0.88435300  0.38435300  0.24978400  1.0
  Co  Co13  1  0.11564700  0.38435300  0.24978400  1.0
  Co  Co14  1  0.50000000  0.38973300  0.11124300  1.0
  Co  Co15  1  0.88983800  0.38983800  0.69891800  1.0
  Co  Co16  1  0.11016200  0.38983800  0.69891800  1.0
  Co  Co17  1  0.83552900  0.50000000  0.97099800  1.0
  Co  Co18  1  0.77224700  0.50000000  0.47399800  1.0
  Co  Co19  1  0.00000000  0.50000000  0.46720900  1.0
  Co  Co20  1  0.38973300  0.50000000  0.88875700  1.0
  Co  Co21  1  0.61026700  0.50000000  0.88875700  1.0
  Co  Co22  1  0.16447100  0.50000000  0.97099800  1.0
  Co  Co23  1  0.22775300  0.50000000  0.47399800  1.0
  Co  Co24  1  0.88983800  0.61016200  0.69891800  1.0
  Co  Co25  1  0.11016200  0.61016200  0.69891800  1.0
  Co  Co26  1  0.50000000  0.61026700  0.11124300  1.0
  Co  Co27  1  0.88435300  0.61564700  0.24978400  1.0
  Co  Co28  1  0.11564700  0.61564700  0.24978400  1.0
  Co  Co29  1  0.32570000  0.66152400  0.66408700  1.0
  Co  Co30  1  0.67430000  0.66152400  0.66408700  1.0
  Co  Co31  1  0.00000000  0.66447100  0.97099800  1.0
  Co  Co32  1  0.33847600  0.67430000  0.33591300  1.0
  Co  Co33  1  0.66152400  0.67430000  0.33591300  1.0
  Co  Co34  1  0.00000000  0.72775300  0.47399800  1.0
  Co  Co35  1  0.50000000  0.77224700  0.52600200  1.0
  Co  Co36  1  0.83847600  0.82570000  0.66408700  1.0
  Co  Co37  1  0.16152400  0.82570000  0.66408700  1.0
  Co  Co38  1  0.50000000  0.83552900  0.02900200  1.0
  Co  Co39  1  0.82570000  0.83847600  0.33591300  1.0
  Co  Co40  1  0.17430000  0.83847600  0.33591300  1.0
  Co  Co41  1  0.38435300  0.88435300  0.75021600  1.0
  Co  Co42  1  0.61564700  0.88435300  0.75021600  1.0
  Co  Co43  1  0.00000000  0.88973300  0.88875700  1.0
  Co  Co44  1  0.38983800  0.88983800  0.30108200  1.0
  Co  Co45  1  0.61016200  0.88983800  0.30108200  1.0
  Co  Co46  1  0.66447100  0.00000000  0.02900200  1.0
  Co  Co47  1  0.72775300  0.00000000  0.52600200  1.0
  Co  Co48  1  0.88973300  0.00000000  0.11124300  1.0
  Co  Co49  1  0.11026700  0.00000000  0.11124300  1.0
  Co  Co50  1  0.27224700  0.00000000  0.52600200  1.0
  Co  Co51  1  0.33552900  0.00000000  0.02900200  1.0
  Co  Co52  1  0.50000000  0.00000000  0.53279100  1.0
  Co  Co53  1  0.38983800  0.11016200  0.30108200  1.0
  Co  Co54  1  0.61016200  0.11016200  0.30108200  1.0
  Co  Co55  1  0.00000000  0.11026700  0.88875700  1.0
  Co  Co56  1  0.38435300  0.11564700  0.75021600  1.0
  Co  Co57  1  0.61564700  0.11564700  0.75021600  1.0
  Co  Co58  1  0.82570000  0.16152400  0.33591300  1.0
  Co  Co59  1  0.17430000  0.16152400  0.33591300  1.0
  Co  Co60  1  0.50000000  0.16447100  0.02900200  1.0
  Co  Co61  1  0.83847600  0.17430000  0.66408700  1.0
  Co  Co62  1  0.16152400  0.17430000  0.66408700  1.0
  Co  Co63  1  0.50000000  0.22775300  0.52600200  1.0
  Si  Si64  1  0.50000000  0.31804600  0.82475400  1.0
  Si  Si65  1  0.31804600  0.50000000  0.17524600  1.0
  Si  Si66  1  0.68195400  0.50000000  0.17524600  1.0
  Si  Si67  1  0.50000000  0.68195400  0.82475400  1.0
  Si  Si68  1  0.00000000  0.81804600  0.17524600  1.0
  Si  Si69  1  0.81804600  0.00000000  0.82475400  1.0
  Si  Si70  1  0.18195400  0.00000000  0.82475400  1.0
  Si  Si71  1  0.00000000  0.18195400  0.17524600  1.0
  B  B72  1  0.81344200  0.31344200  0.48227300  1.0
  B  B73  1  0.18655800  0.31344200  0.48227300  1.0
  B  B74  1  0.50000000  0.25628900  0.26334200  1.0
  B  B75  1  0.00000000  0.50000000  0.10799000  1.0
  B  B76  1  0.00000000  0.50000000  0.85108400  1.0
  B  B77  1  0.25628900  0.50000000  0.73665800  1.0
  B  B78  1  0.74371100  0.50000000  0.73665800  1.0
  B  B79  1  0.50000000  0.74371100  0.26334200  1.0
  B  B80  1  0.81344200  0.68655800  0.48227300  1.0
  B  B81  1  0.18655800  0.68655800  0.48227300  1.0
  B  B82  1  0.31344200  0.81344200  0.51772700  1.0
  B  B83  1  0.68655800  0.81344200  0.51772700  1.0
  B  B84  1  0.00000000  0.75628900  0.73665800  1.0
  B  B85  1  0.75628900  0.00000000  0.26334200  1.0
  B  B86  1  0.24371100  0.00000000  0.26334200  1.0
  B  B87  1  0.50000000  0.00000000  0.14891600  1.0
  B  B88  1  0.50000000  0.00000000  0.89201000  1.0
  B  B89  1  0.00000000  0.24371100  0.73665800  1.0
  B  B90  1  0.68655800  0.18655800  0.51772700  1.0
  B  B91  1  0.31344200  0.18655800  0.51772700  1.0

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