CeAlSi2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9400 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

CeAlSi2

MP-ID

mp-9400

Elements

Sites

Density

4.5671

g/cm³

Volume

162.36

Å³

Cell a

4.1445

Cell b

4.1445

Cell c

10.9144

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

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
8.10	10.9144	41.3	(0,0,0,1)
16.24	5.4572	10.9	(0,0,0,2)
24.47	3.6381	9.0	(0,0,0,3)
24.81	3.5892	13.8	(1,-1,0,0)
24.81	3.5892	27.5	(1,0,-1,0)
26.14	3.4096	35.2	(1,0,-1,1)
29.79	2.9988	61.7	(1,0,-1,2)
32.82	2.7286	1.2	(0,0,0,4)
35.12	2.5551	100.0	(1,0,-1,3)
41.36	2.1829	10.3	(0,0,0,5)
41.58	2.1722	3.7	(1,0,-1,4)
43.68	2.0722	49.3	(2,-1,-1,0)
44.50	2.0359	4.5	(2,-1,-1,1)
46.90	1.9373	3.3	(2,-1,-1,2)
46.90	1.9373	1.6	(1,1,-2,2)
48.83	1.8651	12.0	(1,0,-1,5)
50.15	1.8191	4.9	(0,0,0,6)
50.70	1.8006	8.3	(2,-1,-1,3)
50.88	1.7946	6.2	(2,0,-2,0)
51.61	1.7708	5.4	(2,0,-2,1)
53.77	1.7048	11.6	(2,0,-2,2)
55.70	1.6503	1.5	(2,-1,-1,4)
56.73	1.6226	4.0	(1,-1,0,6)
56.73	1.6226	7.9	(1,0,-1,6)

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Energy Properties

Formation Energy/atom

-0.51413

eV/atom

Energy/atom

-14.29419

eV/atom

Energy above Hull

0.0118

eV/atom

Uncorrected Energy

-5.6145

eV/atom

Volume/atom

20.29

Å³

c/a Ratio

2.6335

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6468

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003980

μB/Å³

Elastic Properties

K_VRH

82.941

GPa

G_VRH

44.343

GPa

Young's Modulus E

112.908

GPa

Poisson Ratio ν

0.273

Pugh Ratio K/G

1.870

Vickers Hardness Est.

5.836

GPa

Ductility

Brittle

Anisotropy

0.522

Lame λ

53.379

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3679

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.785%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3187

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.576

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.501

Family

Interstitial Alloy

Matrix Element

Si · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5220

Homogeneous Poisson ν

0.2730

Debye Temperature

378.5

Sound Velocity

3,468.9

m/s

Homogeneity

0.2730

Related Tasks

Related computation task IDs (5)

aaadmmbw aaadsowk aaaercls aaaezqxi aaafwyag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9400

Reference Citation

The crystal structure and related material properties of CeAlSi2 were obtained from the Materials Project database (MP-ID: mp-9400, 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_CeAlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14447420
_cell_length_b   4.14447420
_cell_length_c   10.91442000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000319
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeAlSi2
_chemical_formula_sum   'Ce2 Al2 Si4'
_cell_volume   162.35667946
_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  0.00000000  0.00000000  0.17887600  1.0
  Ce  Ce1  1  0.00000000  0.00000000  0.82112400  1.0
  Al  Al2  1  0.66666700  0.33333300  0.58586000  1.0
  Al  Al3  1  0.33333300  0.66666700  0.41414000  1.0
  Si  Si4  1  0.33333300  0.66666700  0.00306200  1.0
  Si  Si5  1  0.66666700  0.33333300  0.99693800  1.0
  Si  Si6  1  0.33333300  0.66666700  0.64911100  1.0
  Si  Si7  1  0.66666700  0.33333300  0.35088900  1.0

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