Sm2Th3Bi3C

高熵材料 HEA

MP-ID: mp-3296128 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Sm2Th3Bi3C

MP-ID

mp-3296128

Elements

Sites

Density

10.9336

g/cm³

Volume

496.87

Å³

Cell a

9.3820

Cell b

9.3820

Cell c

6.5181

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
27.37	3.2591	20.5	(0,0,0,2)
29.08	3.0710	24.3	(3,-1,-2,0)
29.53	3.0248	10.2	(1,0,-1,2)
32.22	2.7781	100.0	(3,-1,-2,1)
33.08	2.7084	10.1	(3,0,-3,0)
33.08	2.7084	5.0	(0,3,-3,0)
33.48	2.6765	38.7	(2,-1,-1,2)
35.31	2.5421	5.9	(2,0,-2,2)
40.01	2.2535	4.1	(4,-1,-3,0)
40.35	2.2350	3.4	(3,-1,-2,2)
40.89	2.2070	14.0	(4,-2,-2,1)
42.44	2.1298	3.2	(4,-1,-3,1)
42.44	2.1298	3.2	(3,1,-4,1)
44.61	2.0313	1.7	(4,0,-4,0)
47.78	1.9037	9.4	(4,-2,-2,2)
50.96	1.7922	1.8	(3,2,-5,1)
51.53	1.7737	27.6	(3,-1,-2,3)
51.55	1.7730	3.8	(5,-1,-4,0)
51.55	1.7730	3.8	(4,1,-5,0)
53.13	1.7239	7.5	(4,0,-4,2)
56.47	1.6295	7.6	(0,0,0,4)
56.64	1.6250	3.3	(5,-5,0,0)
56.64	1.6250	6.6	(5,0,-5,0)
56.91	1.6181	2.4	(5,-2,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.81891

eV/atom

Energy/atom

-52.52398

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-52.5240

eV/atom

Volume/atom

27.60

Å³

c/a Ratio

0.6948

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5459

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

25.3320

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.677%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4771

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.693

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnye

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296128

Reference Citation

The crystal structure and related material properties of Sm2Th3Bi3C were obtained from the Materials Project database (MP-ID: mp-3296128, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sm2Th3Bi3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.38200577
_cell_length_b   9.38200521
_cell_length_c   6.51811148
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000544
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2Th3Bi3C
_chemical_formula_sum   'Sm4 Th6 Bi6 C2'
_cell_volume   496.87112271
_cell_formula_units_Z   2
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  0.66666700  0.33333300  0.50000000  1.0
  Sm  Sm1  1  0.33333300  0.66666700  0.50000000  1.0
  Sm  Sm2  1  0.33333300  0.66666700  0.00000000  1.0
  Sm  Sm3  1  0.66666700  0.33333300  0.00000000  1.0
  Th  Th4  1  0.77856145  0.77856145  0.25000000  1.0
  Th  Th5  1  0.22143855  1.00000000  0.25000000  1.0
  Th  Th6  1  1.00000000  0.22143855  0.25000000  1.0
  Th  Th7  1  0.22143855  0.22143855  0.75000000  1.0
  Th  Th8  1  0.77856145  0.00000000  0.75000000  1.0
  Th  Th9  1  0.00000000  0.77856145  0.75000000  1.0
  Bi  Bi10  1  0.40328128  0.40328128  0.25000000  1.0
  Bi  Bi11  1  0.59671872  1.00000000  0.25000000  1.0
  Bi  Bi12  1  1.00000000  0.59671872  0.25000000  1.0
  Bi  Bi13  1  0.59671872  0.59671872  0.75000000  1.0
  Bi  Bi14  1  0.40328128  0.00000000  0.75000000  1.0
  Bi  Bi15  1  0.00000000  0.40328128  0.75000000  1.0
  C  C16  1  0.00000000  0.00000000  0.50000000  1.0
  C  C17  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link