SmPu4W2C7

高熵材料 HEA

MP-ID: mp-3295366 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

SmPu4W2C7

MP-ID

mp-3295366

Elements

Sites

Density

12.6530

g/cm³

Volume

207.11

Å³

Cell a

8.5743

Cell b

8.5743

Cell c

3.4297

α Angle

90.00

β Angle

90.00

γ Angle

124.78

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
11.65	7.5978	19.3	(1,-1,0,0)
20.80	4.2715	3.8	(2,-1,-1,0)
22.37	3.9739	2.6	(1,1,-2,0)
23.42	3.7989	19.4	(2,-2,0,0)
25.29	3.5214	1.3	(2,0,-2,0)
25.98	3.4297	8.5	(0,0,0,1)
28.96	3.0835	15.7	(1,0,-1,1)
28.96	3.0835	15.7	(0,1,-1,1)
31.52	2.8387	28.5	(3,-2,-1,0)
32.61	2.7460	67.2	(3,-1,-2,0)
33.51	2.6743	7.3	(2,-1,-1,1)
33.51	2.6743	7.3	(1,-2,1,1)
34.36	2.6099	38.6	(2,1,-3,0)
34.55	2.5964	76.0	(1,1,-2,1)
35.26	2.5457	100.0	(2,-2,0,1)
35.44	2.5326	2.3	(3,-3,0,0)
36.57	2.4569	4.1	(2,0,-2,1)
38.34	2.3476	11.5	(3,0,-3,0)
38.34	2.3476	11.5	(0,3,-3,0)
41.28	2.1868	5.5	(3,-2,-1,1)
42.16	2.1436	6.6	(3,-1,-2,1)
43.20	2.0941	7.8	(4,-3,-1,0)
43.58	2.0769	7.0	(2,1,-3,1)
45.66	1.9870	5.5	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

-0.36575

eV/atom

Energy/atom

-39.47465

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.4747

eV/atom

Volume/atom

14.79

Å³

c/a Ratio

0.4000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.3074

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.093220

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

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

1.5619

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.049%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6028

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

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmuw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295366

Reference Citation

The crystal structure and related material properties of SmPu4W2C7 were obtained from the Materials Project database (MP-ID: mp-3295366, 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_SmPu4W2C7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57433128
_cell_length_b   8.57433070
_cell_length_c   3.42967792
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   124.77762603
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmPu4W2C7
_chemical_formula_sum   'Sm1 Pu4 W2 C7'
_cell_volume   207.10649782
_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
  Pu  Pu1  1  0.06065931  0.32262972  0.50000000  1.0
  Pu  Pu2  1  0.93934069  0.67737028  0.50000000  1.0
  Pu  Pu3  1  0.67737028  0.93934069  0.50000000  1.0
  Pu  Pu4  1  0.32262972  0.06065931  0.50000000  1.0
  W  W5  1  0.71381103  0.28618897  0.00000000  1.0
  W  W6  1  0.28618897  0.71381103  0.00000000  1.0
  C  C7  1  0.62928684  0.37071316  0.50000000  1.0
  C  C8  1  0.37071316  0.62928684  0.50000000  1.0
  C  C9  1  0.00000000  0.00000000  0.00000000  1.0
  C  C10  1  0.16972267  0.16972267  0.00000000  1.0
  C  C11  1  0.83027733  0.83027733  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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