CeSbAu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1095307 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CeSbAu

MP-ID

mp-1095307

Elements

Sites

Density

9.5894

g/cm³

Volume

317.82

Å³

Cell a

4.6438

Cell b

4.6438

Cell c

17.0181

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

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
10.40	8.5090	13.5	(0,0,0,2)
20.88	4.2545	5.2	(0,0,0,4)
22.72	3.9138	19.4	(1,0,-1,1)
24.48	3.6360	3.1	(1,0,-1,2)
27.18	3.2808	13.0	(1,0,-1,3)
30.59	2.9226	100.0	(1,0,-1,4)
31.54	2.8363	4.2	(0,0,0,6)
34.52	2.5980	17.3	(1,0,-1,5)
38.78	2.3219	86.3	(2,-1,-1,0)
38.85	2.3179	3.7	(1,0,-1,6)
40.26	2.2400	3.5	(2,-1,-1,2)
42.50	2.1273	2.9	(0,0,0,8)
43.50	2.0805	32.8	(1,0,-1,7)
44.45	2.0381	4.6	(2,-1,-1,4)
45.42	1.9969	1.1	(2,-2,0,1)
45.42	1.9969	2.3	(2,0,-2,1)
48.00	1.8953	1.8	(2,0,-2,3)
48.41	1.8804	6.8	(1,0,-1,8)
50.18	1.8180	8.4	(2,-2,0,4)
50.18	1.8180	16.8	(2,0,-2,4)
50.82	1.7967	4.7	(2,-1,-1,6)
50.82	1.7967	2.3	(1,1,-2,6)
52.88	1.7313	1.8	(2,-2,0,5)
52.88	1.7313	3.5	(2,0,-2,5)

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Energy Properties

Formation Energy/atom

-0.82921

eV/atom

Energy/atom

-5.27582

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.7392

eV/atom

Volume/atom

26.48

Å³

c/a Ratio

3.6647

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9492

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.006130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2160

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.086%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5889

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.637

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadngfo aaadrkpl aaaektkc aaaerfhj aaafwysr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095307

Reference Citation

The crystal structure and related material properties of CeSbAu were obtained from the Materials Project database (MP-ID: mp-1095307, 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_CeSbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64375633
_cell_length_b   4.64375633
_cell_length_c   17.01806600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001004
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSbAu
_chemical_formula_sum   'Ce4 Sb4 Au4'
_cell_volume   317.81883885
_cell_formula_units_Z   4
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  -0.00000000  0.00000000  0.50002735  1.0
  Ce  Ce1  1  -0.00000000  0.00000000  0.99995981  1.0
  Ce  Ce2  1  -0.00000000  0.00000000  0.25085906  1.0
  Ce  Ce3  1  -0.00000000  0.00000000  0.74913822  1.0
  Sb  Sb4  1  0.33333300  0.66666700  0.38948698  1.0
  Sb  Sb5  1  0.66666700  0.33333300  0.61059283  1.0
  Sb  Sb6  1  0.66666700  0.33333300  0.88918167  1.0
  Sb  Sb7  1  0.33333300  0.66666700  0.11076532  1.0
  Au  Au8  1  0.66666700  0.33333300  0.33813490  1.0
  Au  Au9  1  0.33333300  0.66666700  0.66187407  1.0
  Au  Au10  1  0.33333300  0.66666700  0.83658015  1.0
  Au  Au11  1  0.66666700  0.33333300  0.16339764  1.0

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