Dy3ZnSiRh2

高熵材料 HEA

MP-ID: mp-3295076 · Space group: Pbcm (#57)

Materials Project API

Basic Information

Formula

Dy3ZnSiRh2

MP-ID

mp-3295076

Elements

Sites

Density

9.2141

g/cm³

Volume

567.18

Å³

Cell a

5.4287

Cell b

7.8387

Cell c

13.3287

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcm

Point Group

mmm

Crystal System

Orthorhombic

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
13.29	6.6643	6.0	(0,0,2)
16.33	5.4287	7.1	(1,0,0)
19.89	4.4629	1.2	(1,1,0)
21.11	4.2090	3.4	(1,0,2)
22.69	3.9193	3.1	(0,2,0)
23.66	3.7601	17.1	(0,2,1)
24.00	3.7082	23.9	(1,1,2)
26.38	3.3784	27.7	(0,2,2)
26.75	3.3322	10.1	(0,0,4)
28.08	3.1777	6.2	(1,2,0)
28.34	3.1487	6.2	(1,1,3)
28.88	3.0911	12.8	(1,2,1)
30.41	2.9392	22.7	(0,2,3)
31.18	2.8683	8.3	(1,2,2)
31.50	2.8399	18.7	(1,0,4)
33.00	2.7143	9.4	(2,0,0)
33.56	2.6700	88.5	(1,1,4)
34.71	2.5847	54.6	(1,2,3)
34.98	2.5649	56.9	(2,1,0)
35.36	2.5387	79.1	(0,2,4)
35.65	2.5187	48.0	(2,1,1)
37.57	2.3938	3.3	(2,1,2)
38.23	2.3544	92.9	(1,3,0)
38.84	2.3185	3.4	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.89125

eV/atom

Energy/atom

-24.02014

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.0201

eV/atom

Volume/atom

20.26

Å³

c/a Ratio

2.4552

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.143

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

4.8622

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.471%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4479

smaller = more stable mixing

VEC

9.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.710

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmjs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295076

Reference Citation

The crystal structure and related material properties of Dy3ZnSiRh2 were obtained from the Materials Project database (MP-ID: mp-3295076, 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_Dy3ZnSiRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42867656
_cell_length_b   7.83866945
_cell_length_c   13.32867431
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3ZnSiRh2
_chemical_formula_sum   'Dy12 Zn4 Si4 Rh8'
_cell_volume   567.18309002
_cell_formula_units_Z   4
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  0.63549136  0.26400593  0.25000000  1.0
  Dy  Dy1  1  0.36450864  0.73599407  0.75000000  1.0
  Dy  Dy2  1  0.36450864  0.76400593  0.25000000  1.0
  Dy  Dy3  1  0.63549136  0.23599407  0.75000000  1.0
  Dy  Dy4  1  0.15100201  0.40121587  0.10095495  1.0
  Dy  Dy5  1  0.84899799  0.59878413  0.89904505  1.0
  Dy  Dy6  1  0.84899799  0.59878413  0.60095495  1.0
  Dy  Dy7  1  0.84899799  0.90121587  0.39904505  1.0
  Dy  Dy8  1  0.15100201  0.40121587  0.39904505  1.0
  Dy  Dy9  1  0.15100201  0.09878413  0.60095495  1.0
  Dy  Dy10  1  0.15100201  0.09878413  0.89904505  1.0
  Dy  Dy11  1  0.84899799  0.90121587  0.10095495  1.0
  Zn  Zn12  1  0.64568590  0.25000000  0.00000000  1.0
  Zn  Zn13  1  0.35431410  0.75000000  0.00000000  1.0
  Zn  Zn14  1  0.35431410  0.75000000  0.50000000  1.0
  Zn  Zn15  1  0.64568590  0.25000000  0.50000000  1.0
  Si  Si16  1  0.13507761  0.11387321  0.25000000  1.0
  Si  Si17  1  0.86492239  0.88612679  0.75000000  1.0
  Si  Si18  1  0.86492239  0.61387321  0.25000000  1.0
  Si  Si19  1  0.13507761  0.38612679  0.75000000  1.0
  Rh  Rh20  1  0.35443330  0.03548405  0.09540442  1.0
  Rh  Rh21  1  0.64556670  0.96451595  0.90459558  1.0
  Rh  Rh22  1  0.64556670  0.96451595  0.59540442  1.0
  Rh  Rh23  1  0.64556670  0.53548405  0.40459558  1.0
  Rh  Rh24  1  0.35443330  0.03548405  0.40459558  1.0
  Rh  Rh25  1  0.35443330  0.46451595  0.59540442  1.0
  Rh  Rh26  1  0.35443330  0.46451595  0.90459558  1.0
  Rh  Rh27  1  0.64556670  0.53548405  0.09540442  1.0

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