CeAl4Ni

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-30750 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CeAl4Ni

MP-ID

mp-30750

Elements

Sites

Density

4.8296

g/cm³

Volume

210.93

Å³

Cell a

4.1032

Cell b

6.6051

Cell c

8.0486

α Angle

90.00

β Angle

104.77

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
11.37	7.7827	21.8	(0,0,1)
17.61	5.0359	58.0	(0,1,1)
22.41	3.9677	40.7	(1,0,0)
22.85	3.8914	8.0	(0,0,2)
26.20	3.4012	6.4	(1,1,0)
26.59	3.3528	13.9	(0,1,2)
27.00	3.3026	41.1	(0,2,0)
27.72	3.2184	9.7	(1,0,1)
27.72	3.2184	9.7	(1,0,-2)
29.38	3.0402	1.7	(0,2,1)
30.91	2.8932	85.8	(1,1,1)
34.58	2.5942	3.0	(0,0,3)
35.36	2.5383	100.0	(1,2,0)
35.66	2.5180	22.2	(0,2,2)
36.22	2.4801	46.8	(1,0,2)
37.24	2.4147	52.7	(0,1,3)
38.78	2.3218	41.5	(1,1,2)
39.08	2.3049	30.2	(1,2,1)
42.68	2.1186	14.8	(0,3,1)
44.14	2.0516	39.8	(2,0,-1)
44.41	2.0401	23.8	(0,2,3)
45.73	1.9839	1.3	(2,0,0)
45.75	1.9832	1.9	(1,2,2)
46.68	1.9457	3.6	(0,0,4)

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Energy Properties

Formation Energy/atom

-0.53505

eV/atom

Energy/atom

-4.98495

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.1856

eV/atom

Volume/atom

17.58

Å³

c/a Ratio

1.9615

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4370

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.006810

μB/Å³

Elastic Properties

K_VRH

89.025

GPa

G_VRH

64.291

GPa

Young's Modulus E

155.452

GPa

Poisson Ratio ν

0.209

Pugh Ratio K/G

1.385

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.258

Lame λ

46.164

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.667

Element Family

PostTransition-Noble

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.2617

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.548%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2324

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnaio aaadrjqu aaaelmxw aaaeubdp aaafienb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30750

Reference Citation

The crystal structure and related material properties of CeAl4Ni were obtained from the Materials Project database (MP-ID: mp-30750, 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_CeAl4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.10323918
_cell_length_b   6.60511109
_cell_length_c   8.04856591
_cell_angle_alpha   90.00000000
_cell_angle_beta   104.76795366
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeAl4Ni
_chemical_formula_sum   'Ce2 Al8 Ni2'
_cell_volume   210.92920621
_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
  Ce  Ce0  1  0.11472052  0.75000100  0.22944105  1.0
  Ce  Ce1  1  0.88527948  0.24999900  0.77055895  1.0
  Al  Al2  1  0.50000000  -0.00000000  -0.00000000  1.0
  Al  Al3  1  0.50000000  0.50000000  -0.00000000  1.0
  Al  Al4  1  0.07857210  0.25000000  0.15714421  1.0
  Al  Al5  1  0.92142790  0.75000000  0.84285579  1.0
  Al  Al6  1  0.69087715  0.05431383  0.38175529  1.0
  Al  Al7  1  0.30912285  0.94568617  0.61824471  1.0
  Al  Al8  1  0.30912285  0.55431383  0.61824471  1.0
  Al  Al9  1  0.69087715  0.44568617  0.38175529  1.0
  Ni  Ni10  1  0.77366923  0.75000000  0.54733946  1.0
  Ni  Ni11  1  0.22633077  0.25000000  0.45266054  1.0

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