Sm2(CuAs)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-980066 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Sm2(CuAs)3

MP-ID

mp-980066

Elements

Sites

Density

7.9177

g/cm³

Volume

600.76

Å³

Cell a

4.0391

Cell b

11.1118

Cell c

13.3855

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
20.78	4.2749	5.8	(0,2,2)
21.46	4.1405	9.3	(0,1,3)
23.43	3.7961	6.8	(1,1,0)
24.94	3.5698	9.8	(0,3,1)
25.61	3.4789	1.5	(0,2,3)
25.76	3.4581	6.5	(1,0,2)
26.64	3.3464	4.6	(0,0,4)
27.00	3.3019	5.4	(1,1,2)
27.52	3.2407	3.5	(0,3,2)
27.84	3.2042	6.8	(0,1,4)
28.12	3.1738	14.6	(1,2,1)
30.45	2.9359	14.4	(1,2,2)
30.93	2.8913	35.0	(1,1,3)
31.39	2.8499	7.9	(0,3,3)
32.22	2.7779	9.2	(0,4,0)
32.81	2.7299	44.5	(1,3,0)
32.93	2.7200	40.1	(0,4,1)
33.50	2.6748	2.3	(1,3,1)
34.01	2.6359	100.0	(1,2,3)
34.46	2.6026	1.5	(0,1,5)
34.82	2.5769	44.9	(1,0,4)
34.97	2.5657	11.8	(0,4,2)
35.52	2.5277	39.2	(1,3,2)
35.77	2.5103	56.9	(1,1,4)

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Energy Properties

Formation Energy/atom

-0.90513

eV/atom

Energy/atom

-17.92123

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.9212

eV/atom

Volume/atom

18.77

Å³

c/a Ratio

3.3140

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.375

Element Family

3d-TM

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9974

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.431%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3958

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9851

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.535

Family

Cu-rich Multi-Component

Matrix Element

Cu · 0.375

Related Tasks

Related computation task IDs (3)

aaacfnvy aaadvfyv aaafzysq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980066

Reference Citation

The crystal structure and related material properties of Sm2(CuAs)3 were obtained from the Materials Project database (MP-ID: mp-980066, 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_Sm2(CuAs)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03907908
_cell_length_b   11.11177646
_cell_length_c   13.38548213
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2(CuAs)3
_chemical_formula_sum   'Sm8 Cu12 As12'
_cell_volume   600.75842596
_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
  Sm  Sm0  1  0.25000000  0.93181487  0.79600618  1.0
  Sm  Sm1  1  0.75000000  0.43181487  0.70399382  1.0
  Sm  Sm2  1  0.25000000  0.56818513  0.29600618  1.0
  Sm  Sm3  1  0.75000000  0.06818513  0.20399382  1.0
  Sm  Sm4  1  0.25000000  0.84185175  0.50248777  1.0
  Sm  Sm5  1  0.75000000  0.34185175  0.99751223  1.0
  Sm  Sm6  1  0.25000000  0.65814825  0.00248777  1.0
  Sm  Sm7  1  0.75000000  0.15814825  0.49751223  1.0
  Cu  Cu8  1  0.25000000  0.39360155  0.51281950  1.0
  Cu  Cu9  1  0.75000000  0.89360155  0.98718050  1.0
  Cu  Cu10  1  0.25000000  0.10639845  0.01281950  1.0
  Cu  Cu11  1  0.75000000  0.60639845  0.48718050  1.0
  Cu  Cu12  1  0.25000000  0.27693283  0.33318489  1.0
  Cu  Cu13  1  0.75000000  0.77693283  0.16681511  1.0
  Cu  Cu14  1  0.25000000  0.22306717  0.83318489  1.0
  Cu  Cu15  1  0.75000000  0.72306717  0.66681511  1.0
  Cu  Cu16  1  0.25000000  0.85671604  0.27502129  1.0
  Cu  Cu17  1  0.75000000  0.35671604  0.22497871  1.0
  Cu  Cu18  1  0.25000000  0.64328396  0.77502129  1.0
  Cu  Cu19  1  0.75000000  0.14328396  0.72497871  1.0
  As  As20  1  0.25000000  0.23704107  0.64588018  1.0
  As  As21  1  0.75000000  0.73704107  0.85411982  1.0
  As  As22  1  0.25000000  0.26295893  0.14588018  1.0
  As  As23  1  0.75000000  0.76295893  0.35411982  1.0
  As  As24  1  0.25000000  0.60019847  0.59610517  1.0
  As  As25  1  0.75000000  0.10019847  0.90389483  1.0
  As  As26  1  0.25000000  0.89980153  0.09610517  1.0
  As  As27  1  0.75000000  0.39980153  0.40389483  1.0
  As  As28  1  0.25000000  0.05805479  0.36634482  1.0
  As  As29  1  0.75000000  0.55805479  0.13365518  1.0
  As  As30  1  0.25000000  0.44194521  0.86634482  1.0
  As  As31  1  0.75000000  0.94194521  0.63365518  1.0

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