Sm12B(CCl4)3

高熵材料 HEA

MP-ID: mp-3293051 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula

Sm12B(CCl4)3

MP-ID

mp-3293051

Elements

Sites

Density

5.7258

g/cm³

Volume

660.24

Å³

Cell a

9.4539

Cell b

9.5170

Cell c

9.5170

α Angle

109.61

β Angle

109.34

γ Angle

109.34

Space Group

R32

Point Group

Crystal System

Trigonal

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
11.38	7.7770	49.9	(0,1,0)
11.44	7.7382	41.9	(1,0,-1)
19.77	4.4901	1.8	(0,1,1)
19.77	4.4901	3.6	(0,2,-1)
19.81	4.4826	2.7	(1,0,-2)
19.81	4.4826	5.5	(1,1,0)
19.91	4.4603	5.3	(2,-1,-1)
25.64	3.4745	2.1	(1,-1,2)
25.64	3.4745	1.0	(1,2,-1)
25.72	3.4641	2.3	(2,1,-2)
28.13	3.1723	71.3	(1,1,1)
28.32	3.1513	24.2	(3,-1,-1)
30.41	2.9394	16.5	(0,2,1)
30.43	2.9373	8.9	(1,0,-3)
30.43	2.9373	8.9	(1,2,0)
30.50	2.9310	8.6	(2,0,-3)
30.50	2.9310	8.6	(2,1,0)
30.61	2.9206	18.1	(3,-1,-2)
32.65	2.7427	100.0	(2,-2,2)
32.65	2.7427	50.0	(2,2,-2)
34.62	2.5909	1.6	(1,3,-2)
34.68	2.5866	5.2	(2,-1,-3)
34.78	2.5794	2.4	(3,-2,-2)
38.41	2.3438	21.6	(1,2,1)

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Energy Properties

Formation Energy/atom

-1.76012

eV/atom

Energy/atom

-18.46771

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.4677

eV/atom

Volume/atom

23.58

Å³

c/a Ratio

1.0067

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0035

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

Sm · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.143

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0846

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0172

J/mol·K

Ω Parameter

18.8540

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.699%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9293

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.547

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7824

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjjv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293051

Reference Citation

The crystal structure and related material properties of Sm12B(CCl4)3 were obtained from the Materials Project database (MP-ID: mp-3293051, 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_Sm12B(CCl4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.45384665
_cell_length_b   9.51696702
_cell_length_c   9.51696707
_cell_angle_alpha   109.60517826
_cell_angle_beta   109.33692198
_cell_angle_gamma   109.33692816
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm12B(CCl4)3
_chemical_formula_sum   'Sm12 B1 C3 Cl12'
_cell_volume   660.23861897
_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  0.47080064  0.48187755  0.23746834  1.0
  Sm  Sm1  1  0.75000000  0.23330527  0.26669473  1.0
  Sm  Sm2  1  0.75000000  0.01761450  0.48238550  1.0
  Sm  Sm3  1  0.23238550  0.46477301  0.48238550  1.0
  Sm  Sm4  1  0.26666770  0.75559079  0.23746834  1.0
  Sm  Sm5  1  0.02919936  0.26253166  0.01812245  1.0
  Sm  Sm6  1  0.01669473  0.03339046  0.26669473  1.0
  Sm  Sm7  1  0.48892309  0.75559079  0.01812245  1.0
  Sm  Sm8  1  0.48330527  0.23330527  0.46660954  1.0
  Sm  Sm9  1  0.01107691  0.48187755  0.74440921  1.0
  Sm  Sm10  1  0.26761450  0.01761450  0.03522699  1.0
  Sm  Sm11  1  0.23333230  0.26253166  0.74440921  1.0
  B  B12  1  0.25000000  0.50000000  0.00000000  1.0
  C  C13  1  0.25000000  0.24989805  0.25010195  1.0
  C  C14  1  0.50010195  0.00020391  0.25010195  1.0
  C  C15  1  0.99989805  0.24989805  0.49979609  1.0
  Cl  Cl16  1  0.25000000  0.75681926  0.74318074  1.0
  Cl  Cl17  1  0.51385169  0.50692771  0.75489740  1.0
  Cl  Cl18  1  0.98614831  0.74510260  0.99307229  1.0
  Cl  Cl19  1  0.74104571  0.24797069  0.75489740  1.0
  Cl  Cl20  1  0.99318074  0.98636249  0.74318074  1.0
  Cl  Cl21  1  0.25000000  0.99300376  0.50699624  1.0
  Cl  Cl22  1  0.75699624  0.51399148  0.50699624  1.0
  Cl  Cl23  1  0.50692399  0.24797069  0.99307229  1.0
  Cl  Cl24  1  0.75895429  0.74510260  0.25202931  1.0
  Cl  Cl25  1  0.74300376  0.99300376  0.98600852  1.0
  Cl  Cl26  1  0.99307601  0.50692771  0.25202931  1.0
  Cl  Cl27  1  0.50681926  0.75681926  0.51363751  1.0

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