Dy9Sc(SiB4)4

High-Entropy Materials HEA

MP-ID: mp-3296240 · Space group: P4/m (#83)

Materials Project API

Basic Information

Formula

Dy9Sc(SiB4)4

MP-ID

mp-3296240

Elements

Sites

Density

7.1810

g/cm³

Volume

414.56

Å³

Cell a

7.1934

Cell b

7.1934

Cell c

8.0117

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/m

Point Group

4/m

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
12.30	7.1934	3.8	(1,0,0)
16.56	5.3525	4.4	(1,0,1)
20.68	4.2942	4.6	(1,1,1)
22.19	4.0058	29.4	(0,0,2)
24.75	3.5967	20.8	(2,0,0)
25.45	3.4998	1.8	(1,0,2)
27.18	3.2812	10.0	(2,0,1)
27.73	3.2170	67.9	(2,1,0)
28.36	3.1471	12.3	(1,1,2)
29.93	2.9853	8.7	(2,1,1)
33.48	2.6763	68.0	(2,0,2)
33.56	2.6706	10.9	(0,0,3)
35.29	2.5433	15.9	(2,2,0)
35.80	2.5083	100.0	(2,1,2)
39.62	2.2748	25.9	(3,1,0)
41.26	2.1883	2.3	(3,1,1)
42.08	2.1471	4.1	(2,2,2)
44.07	2.0548	7.9	(2,1,3)
45.27	2.0029	14.8	(0,0,4)
45.46	1.9951	3.9	(3,2,0)
45.88	1.9781	4.1	(3,1,2)
49.49	1.8417	5.2	(2,2,3)
51.15	1.7859	1.5	(3,2,2)
52.28	1.7499	4.0	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.77193

eV/atom

Energy/atom

-15.83431

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.8343

eV/atom

Volume/atom

13.82

Å³

c/a Ratio

1.1138

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0306

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0785

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9665

J/mol·K

Ω Parameter

2.8486

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.289%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3704

smaller = more stable mixing

VEC

5.233

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.428

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7780

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfocm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296240

Reference Citation

The crystal structure and related material properties of Dy9Sc(SiB4)4 were obtained from the Materials Project database (MP-ID: mp-3296240, 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

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Raw CIF Data

# generated using pymatgen
data_Dy9Sc(SiB4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19340719
_cell_length_b   7.19340719
_cell_length_c   8.01166662
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy9Sc(SiB4)4
_chemical_formula_sum   'Dy9 Sc1 Si4 B16'
_cell_volume   414.56454671
_cell_formula_units_Z   1
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  0.68129876  0.18023691  0.22597380  1.0
  Dy  Dy1  1  0.31870124  0.81976309  0.77402620  1.0
  Dy  Dy2  1  0.31870124  0.81976309  0.22597380  1.0
  Dy  Dy3  1  0.81976309  0.68129876  0.22597380  1.0
  Dy  Dy4  1  0.81976309  0.68129876  0.77402620  1.0
  Dy  Dy5  1  0.68129876  0.18023691  0.77402620  1.0
  Dy  Dy6  1  0.18023691  0.31870124  0.77402620  1.0
  Dy  Dy7  1  0.18023691  0.31870124  0.22597380  1.0
  Dy  Dy8  1  0.50000000  0.50000000  0.50000000  1.0
  Sc  Sc9  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si10  1  0.10984599  0.62223731  0.50000000  1.0
  Si  Si11  1  0.89015401  0.37776269  0.50000000  1.0
  Si  Si12  1  0.37776269  0.10984599  0.50000000  1.0
  Si  Si13  1  0.62223731  0.89015401  0.50000000  1.0
  B  B14  1  0.17231524  0.03898397  0.00000000  1.0
  B  B15  1  0.82768476  0.96101603  0.00000000  1.0
  B  B16  1  0.96101603  0.17231524  0.00000000  1.0
  B  B17  1  0.32792571  0.53950423  0.00000000  1.0
  B  B18  1  0.03898397  0.82768476  0.00000000  1.0
  B  B19  1  0.67207429  0.46049577  0.00000000  1.0
  B  B20  1  0.53950423  0.67207429  0.00000000  1.0
  B  B21  1  0.46049577  0.32792571  0.00000000  1.0
  B  B22  1  0.09055502  0.59052196  0.00000000  1.0
  B  B23  1  0.90944498  0.40947804  0.00000000  1.0
  B  B24  1  0.40947804  0.09055502  0.00000000  1.0
  B  B25  1  0.59052196  0.90944498  0.00000000  1.0
  B  B26  1  0.00000000  0.00000000  0.16369853  1.0
  B  B27  1  0.00000000  0.00000000  0.83630147  1.0
  B  B28  1  0.50000000  0.50000000  0.83657215  1.0
  B  B29  1  0.50000000  0.50000000  0.16342785  1.0

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