Ca3(AlSi)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9577 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ca3(AlSi)2

MP-ID

mp-9577

Elements

Sites

Density

2.2267

g/cm³

Volume

171.79

Å³

Cell a

4.0870

Cell b

4.5321

Cell c

9.7639

α Angle

103.42

β Angle

102.08

γ Angle

90.00

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
19.14	4.6374	1.6	(0,0,2)
26.14	3.4095	10.0	(1,0,1)
28.88	3.0916	12.6	(0,0,3)
29.43	3.0351	5.4	(1,-1,0)
31.00	2.8846	100.0	(1,-1,1)
31.16	2.8708	55.5	(0,1,-3)
35.34	2.5396	22.8	(1,-1,2)
38.84	2.3187	2.2	(0,0,4)
39.78	2.2661	30.3	(0,2,-1)
40.57	2.2235	33.5	(1,0,3)
41.70	2.1659	20.0	(1,-1,3)
44.33	2.0435	21.8	(2,0,-1)
48.22	1.8872	3.2	(1,-2,2)
48.52	1.8762	2.4	(0,1,-5)
49.47	1.8426	1.7	(1,-1,4)
49.53	1.8403	5.6	(1,0,4)
49.90	1.8277	4.7	(0,2,-4)
53.77	1.7048	3.7	(2,0,2)
55.17	1.6648	19.3	(2,-1,2)
56.81	1.6206	1.3	(0,2,-5)
58.12	1.5871	22.0	(1,-2,4)
58.39	1.5805	9.0	(0,1,-6)
59.28	1.5589	2.4	(1,0,5)
60.38	1.5331	1.1	(2,0,3)

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Energy Properties

Formation Energy/atom

-0.47412

eV/atom

Energy/atom

-7.92078

eV/atom

Energy above Hull

0.0217

eV/atom

Uncorrected Energy

-3.9084

eV/atom

Volume/atom

24.54

Å³

c/a Ratio

2.3890

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

49.839

GPa

G_VRH

35.571

GPa

Young's Modulus E

86.204

GPa

Poisson Ratio ν

0.212

Pugh Ratio K/G

1.401

Vickers Hardness Est.

7.890

GPa

Ductility

Ductile

Anisotropy

0.275

Lame λ

26.125

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.429

Element Family

Alkali-AlkEarth

Solute Fraction

0.571

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.2982

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.789%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3894

smaller = more stable mixing

VEC

2.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.898

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.456

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.429

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2750

Homogeneous Poisson ν

0.2120

Debye Temperature

452.5

Sound Velocity

4,418.1

m/s

Homogeneity

0.2120

Related Tasks

Related computation task IDs (5)

aaadndan aaaeuifo aaaeyybt aaaezvmy aaafcsez

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9577

Reference Citation

The crystal structure and related material properties of Ca3(AlSi)2 were obtained from the Materials Project database (MP-ID: mp-9577, 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_Ca3(AlSi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08697800
_cell_length_b   4.53210800
_cell_length_c   9.76391535
_cell_angle_alpha   103.41982965
_cell_angle_beta   102.08074262
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3(AlSi)2
_chemical_formula_sum   'Ca3 Al2 Si2'
_cell_volume   171.79492681
_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
  Ca  Ca0  1  0.50000000  0.00000000  0.00000000  1.0
  Ca  Ca1  1  0.81344500  0.81344500  0.62689000  1.0
  Ca  Ca2  1  0.18655500  0.18655500  0.37311000  1.0
  Al  Al3  1  0.06862400  0.56862400  0.13724800  1.0
  Al  Al4  1  0.93137600  0.43137600  0.86275200  1.0
  Si  Si5  1  0.64428900  0.64428900  0.28857800  1.0
  Si  Si6  1  0.35571100  0.35571100  0.71142200  1.0

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