Sm2CuAs3O

高熵材料 HEA

MP-ID: mp-1005792 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Sm2CuAs3O

MP-ID

mp-1005792

Elements

Sites

Density

7.2292

g/cm³

Volume

555.90

Å³

Cell a

3.9914

Cell b

3.9996

Cell c

34.8225

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
5.08	17.4113	20.7	(0,0,2)
10.16	8.7056	6.8	(0,0,4)
15.27	5.8038	3.5	(0,0,6)
24.49	3.6344	35.6	(0,1,4)
24.54	3.6282	41.0	(1,0,4)
25.58	3.4823	5.3	(0,0,10)
25.69	3.4683	2.3	(0,1,5)
27.08	3.2933	27.7	(0,1,6)
27.11	3.2887	27.0	(1,0,6)
31.67	2.8252	11.1	(1,1,0)
32.19	2.7809	5.8	(0,1,9)
32.62	2.7451	1.6	(1,1,3)
33.34	2.6873	21.1	(1,1,4)
34.14	2.6263	44.4	(0,1,10)
34.17	2.6240	45.9	(1,0,10)
34.25	2.6180	2.3	(1,1,5)
35.33	2.5402	100.0	(1,1,6)
36.11	2.4873	42.9	(0,0,14)
36.58	2.4567	13.8	(1,1,7)
37.97	2.3698	89.2	(1,1,8)
39.49	2.2817	2.8	(1,1,9)
41.14	2.1940	4.1	(1,1,10)
44.77	2.0243	8.9	(1,1,12)
45.35	1.9998	29.0	(0,2,0)

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Energy Properties

Formation Energy/atom

-1.55188

eV/atom

Energy/atom

-6.19398

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.0958

eV/atom

Volume/atom

19.85

Å³

c/a Ratio

8.7244

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1113

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.587%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7123

smaller = more stable mixing

VEC

5.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadedkz aaadodqr aaadvuei aaaepyct aaafbepa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1005792

Reference Citation

The crystal structure and related material properties of Sm2CuAs3O were obtained from the Materials Project database (MP-ID: mp-1005792, 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_Sm2CuAs3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99137600
_cell_length_b   3.99956800
_cell_length_c   34.82254100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2CuAs3O
_chemical_formula_sum   'Sm8 Cu4 As12 O4'
_cell_volume   555.89937401
_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  0.75000000  0.75123200  0.96688300  1.0
  Sm  Sm1  1  0.25000000  0.25123200  0.53311700  1.0
  Sm  Sm2  1  0.75000000  0.74876800  0.46688300  1.0
  Sm  Sm3  1  0.25000000  0.24876800  0.03311700  1.0
  Sm  Sm4  1  0.25000000  0.30797300  0.82417700  1.0
  Sm  Sm5  1  0.75000000  0.80797300  0.67582300  1.0
  Sm  Sm6  1  0.25000000  0.19202700  0.32417700  1.0
  Sm  Sm7  1  0.75000000  0.69202700  0.17582300  1.0
  Cu  Cu8  1  0.25000000  0.80838000  0.75003600  1.0
  Cu  Cu9  1  0.75000000  0.30838000  0.74996400  1.0
  Cu  Cu10  1  0.25000000  0.69162000  0.25003600  1.0
  Cu  Cu11  1  0.75000000  0.19162000  0.24996400  1.0
  As  As12  1  0.25000000  0.83099200  0.89297900  1.0
  As  As13  1  0.75000000  0.33099200  0.60702100  1.0
  As  As14  1  0.25000000  0.66900800  0.39297900  1.0
  As  As15  1  0.75000000  0.16900800  0.10702100  1.0
  As  As16  1  0.75000000  0.25128800  0.89409500  1.0
  As  As17  1  0.25000000  0.75128800  0.60590500  1.0
  As  As18  1  0.75000000  0.24871200  0.39409500  1.0
  As  As19  1  0.25000000  0.74871200  0.10590500  1.0
  As  As20  1  0.25000000  0.30905200  0.70547700  1.0
  As  As21  1  0.75000000  0.80905200  0.79452300  1.0
  As  As22  1  0.25000000  0.19094800  0.20547700  1.0
  As  As23  1  0.75000000  0.69094800  0.29452300  1.0
  O  O24  1  0.75000000  0.25129900  0.00013500  1.0
  O  O25  1  0.25000000  0.75129900  0.49986500  1.0
  O  O26  1  0.75000000  0.24870100  0.50013500  1.0
  O  O27  1  0.25000000  0.74870100  0.99986500  1.0

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