CeAlNi

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-11351 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

CeAlNi

MP-ID

mp-11351

Elements

Sites

Density

6.8545

g/cm³

Volume

164.10

Å³

Cell a

6.8658

Cell b

6.8658

Cell c

4.0197

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
14.90	5.9459	12.2	(1,0,-1,0)
22.11	4.0197	22.4	(0,0,0,1)
25.96	3.4329	23.5	(2,-1,-1,0)
30.06	2.9730	33.3	(2,0,-2,0)
34.35	2.6105	78.1	(2,-1,-1,1)
37.63	2.3903	100.0	(2,0,-2,1)
40.12	2.2474	27.7	(3,-1,-2,0)
45.11	2.0098	22.7	(0,0,0,2)
45.78	1.9820	12.1	(3,0,-3,0)
46.28	1.9616	13.9	(3,-1,-2,1)
47.77	1.9040	1.4	(1,0,-1,2)
52.78	1.7344	6.8	(2,-1,-1,2)
53.38	1.7164	2.7	(2,-4,2,0)
53.38	1.7164	5.4	(4,-2,-2,0)
55.16	1.6651	4.0	(0,2,-2,2)
55.16	1.6651	8.0	(2,0,-2,2)
55.74	1.6491	6.7	(3,-4,1,0)
55.74	1.6491	13.3	(4,-1,-3,0)
58.47	1.5786	1.0	(4,-2,-2,1)
60.70	1.5257	10.0	(3,-4,1,1)
60.70	1.5257	20.0	(4,-1,-3,1)
61.94	1.4981	15.3	(3,-1,-2,2)
66.22	1.4112	5.1	(3,-3,0,2)
66.22	1.4112	2.5	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.56834

eV/atom

Energy/atom

-5.72257

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0661

eV/atom

Volume/atom

18.23

Å³

c/a Ratio

0.5855

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

87.249

GPa

G_VRH

38.825

GPa

Young's Modulus E

101.430

GPa

Poisson Ratio ν

0.306

Pugh Ratio K/G

2.247

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

1.542

Lame λ

61.366

GPa

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

0.2839

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.916%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3256

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmqat aaadspvj aaaelzfp aaaeulok aaafjjwi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11351

Reference Citation

The crystal structure and related material properties of CeAlNi were obtained from the Materials Project database (MP-ID: mp-11351, 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_CeAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86576055
_cell_length_b   6.86576116
_cell_length_c   4.01967808
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000191
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeAlNi
_chemical_formula_sum   'Ce3 Al3 Ni3'
_cell_volume   164.09647108
_cell_formula_units_Z   3
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  0.57535907  0.50000000  1.0
  Ce  Ce1  1  0.57535907  0.00000000  0.50000000  1.0
  Ce  Ce2  1  0.42464093  0.42464093  0.50000000  1.0
  Al  Al3  1  0.23015800  0.00000000  -0.00000000  1.0
  Al  Al4  1  0.76984200  0.76984200  0.00000000  1.0
  Al  Al5  1  -0.00000000  0.23015800  -0.00000000  1.0
  Ni  Ni6  1  0.33333300  0.66666700  -0.00000000  1.0
  Ni  Ni7  1  0.66666700  0.33333300  0.00000000  1.0
  Ni  Ni8  1  -0.00000000  -0.00000000  0.50000000  1.0

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