Sm5W2C7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295374 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Sm5W2C7

MP-ID

mp-3295374

Elements

Sites

Density

9.3076

g/cm³

Volume

214.72

Å³

Cell a

8.6331

Cell b

8.6331

Cell c

3.4897

α Angle

90.00

β Angle

90.00

γ Angle

124.35

Space Group

Cmmm

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
11.59	7.6349	22.7	(1,-1,0,0)
12.42	7.1274	8.8	(1,0,-1,0)
23.30	3.8175	5.0	(2,-2,0,0)
24.99	3.5637	3.5	(2,0,-2,0)
28.12	3.1739	2.7	(1,-1,0,1)
28.48	3.1342	34.3	(1,0,-1,1)
31.32	2.8558	39.8	(3,-2,-1,0)
32.30	2.7713	71.1	(3,-1,-2,0)
33.05	2.7105	12.1	(2,-1,-1,1)
33.88	2.6457	18.5	(2,1,-3,0)
33.88	2.6457	18.5	(1,2,-3,0)
33.98	2.6380	88.1	(1,1,-2,1)
34.83	2.5757	100.0	(2,-2,0,1)
35.27	2.5450	1.7	(3,-3,0,0)
36.02	2.4933	5.2	(2,0,-2,1)
37.87	2.3758	16.6	(3,0,-3,0)
40.83	2.2101	15.3	(3,-2,-1,1)
41.61	2.1702	1.2	(3,-1,-2,1)
42.90	2.1083	1.4	(2,1,-3,1)
42.95	2.1056	7.4	(4,-3,-1,0)
44.94	2.0171	1.4	(4,-1,-3,0)
44.99	2.0148	11.0	(2,2,-4,0)
46.23	1.9639	8.7	(3,0,-3,1)
46.62	1.9481	1.7	(3,1,-4,0)

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Energy Properties

Formation Energy/atom

-0.39509

eV/atom

Energy/atom

-23.32587

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.3259

eV/atom

Volume/atom

15.34

Å³

c/a Ratio

0.4042

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

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9923

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2498

J/mol·K

Ω Parameter

1.3821

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.905%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6441

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.429

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9032

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmve

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295374

Reference Citation

The crystal structure and related material properties of Sm5W2C7 were obtained from the Materials Project database (MP-ID: mp-3295374, 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_Sm5W2C7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63305264
_cell_length_b   8.63305227
_cell_length_c   3.48968053
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   124.35167533
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm5W2C7
_chemical_formula_sum   'Sm5 W2 C7'
_cell_volume   214.72306726
_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
  Sm  Sm0  1  0.50000000  0.50000000  0.00000000  1.0
  Sm  Sm1  1  0.06805195  0.32618794  0.50000000  1.0
  Sm  Sm2  1  0.93194805  0.67381206  0.50000000  1.0
  Sm  Sm3  1  0.67381206  0.93194805  0.50000000  1.0
  Sm  Sm4  1  0.32618794  0.06805195  0.50000000  1.0
  W  W5  1  0.71275222  0.28724778  0.00000000  1.0
  W  W6  1  0.28724778  0.71275222  0.00000000  1.0
  C  C7  1  0.63008130  0.36991870  0.50000000  1.0
  C  C8  1  0.36991870  0.63008130  0.50000000  1.0
  C  C9  1  0.00000000  0.00000000  0.00000000  1.0
  C  C10  1  0.16708634  0.16708634  0.00000000  1.0
  C  C11  1  0.83291366  0.83291366  0.00000000  1.0
  C  C12  1  0.00000000  0.50000000  0.00000000  1.0
  C  C13  1  0.50000000  0.00000000  0.00000000  1.0

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