Ce4Sn(B3Os)2

高熵材料 HEA

MP-ID: mp-3295994 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ce4Sn(B3Os)2

MP-ID

mp-3295994

Elements

Sites

Density

9.2344

g/cm³

Volume

202.21

Å³

Cell a

5.4247

Cell b

5.4247

Cell c

8.5303

α Angle

71.46

β Angle

71.46

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

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
11.15	7.9346	4.6	(0,0,1)
19.26	4.6090	8.3	(1,1,1)
22.41	3.9673	22.7	(0,0,2)
24.14	3.6874	3.1	(1,1,2)
32.50	2.7546	8.3	(1,1,3)
32.50	2.7546	16.7	(1,0,-2)
33.03	2.7123	100.0	(2,1,1)
33.89	2.6449	2.8	(0,0,3)
35.72	2.5137	30.1	(1,0,3)
38.51	2.3376	1.6	(2,2,1)
40.28	2.2391	39.3	(2,1,3)
42.58	2.1234	3.8	(1,1,4)
45.74	1.9836	2.4	(0,0,4)
47.02	1.9327	9.1	(2,0,3)
48.05	1.8936	4.9	(2,1,4)
48.05	1.8936	4.9	(1,-1,3)
49.43	1.8437	4.0	(2,2,4)
49.43	1.8437	8.0	(2,0,-2)
51.62	1.7707	1.4	(3,2,2)
53.73	1.7060	2.3	(1,1,5)
53.73	1.7060	4.5	(1,0,-4)
54.91	1.6720	1.8	(2,0,4)
57.56	1.6011	4.5	(2,1,5)
57.66	1.5988	2.9	(1,0,5)

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Energy Properties

Formation Energy/atom

-0.63021

eV/atom

Energy/atom

-23.56539

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.5654

eV/atom

Volume/atom

15.55

Å³

c/a Ratio

1.5725

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7470

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.462

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

0.7973

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.569%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4414

smaller = more stable mixing

VEC

3.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.628

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnta

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295994

Reference Citation

The crystal structure and related material properties of Ce4Sn(B3Os)2 were obtained from the Materials Project database (MP-ID: mp-3295994, 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_Ce4Sn(B3Os)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42466195
_cell_length_b   5.42466212
_cell_length_c   8.53030340
_cell_angle_alpha   71.46014247
_cell_angle_beta   71.46014273
_cell_angle_gamma   59.99999432
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce4Sn(B3Os)2
_chemical_formula_sum   'Ce4 Sn1 B6 Os2'
_cell_volume   202.20797802
_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
  Ce  Ce0  1  0.25437531  0.25437531  0.23687206  1.0
  Ce  Ce1  1  0.74562469  0.74562469  0.76312794  1.0
  Ce  Ce2  1  0.41271741  0.41271741  0.76184878  1.0
  Ce  Ce3  1  0.58728259  0.58728259  0.23815222  1.0
  Sn  Sn4  1  0.00000000  0.00000000  0.00000000  1.0
  B  B5  1  0.17355882  0.82644118  0.50000000  1.0
  B  B6  1  0.82644118  0.50000000  0.50000000  1.0
  B  B7  1  0.50000000  0.17355882  0.50000000  1.0
  B  B8  1  0.17355882  0.50000000  0.50000000  1.0
  B  B9  1  0.50000000  0.82644118  0.50000000  1.0
  B  B10  1  0.82644118  0.17355882  0.50000000  1.0
  Os  Os11  1  0.11429935  0.11429935  0.65710296  1.0
  Os  Os12  1  0.88570065  0.88570065  0.34289704  1.0

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