Ca2Si

Elasticity Data ELA

MP-ID: mp-1009733 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ca2Si

MP-ID

mp-1009733

Elements

Sites

Density

1.9501

g/cm³

Volume

92.17

Å³

Cell a

5.0703

Cell b

5.0703

Cell c

5.0703

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 14)

2θ	d (Å)	I	hkl
21.46	4.1399	17.4	(1,1,1)
24.83	3.5852	32.1	(1,1,0)
35.41	2.5351	100.0	(2,1,1)
41.78	2.1620	7.8	(2,2,1)
43.73	2.0699	8.4	(2,2,2)
50.94	1.7926	16.2	(2,2,0)
55.89	1.6450	3.2	(3,2,2)
57.48	1.6034	10.1	(3,2,1)
63.57	1.4637	31.6	(3,3,2)
67.93	1.3800	2.4	(3,3,3)
74.92	1.2676	9.5	(4,2,2)
79.00	1.2120	2.4	(4,3,2)
80.34	1.1951	4.0	(4,3,3)
85.68	1.1338	13.2	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.53426

eV/atom

Energy/atom

-8.15104

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.1510

eV/atom

Volume/atom

30.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.553

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

36.951

GPa

G_VRH

24.717

GPa

Young's Modulus E

60.632

GPa

Poisson Ratio ν

0.227

Pugh Ratio K/G

1.495

Vickers Hardness Est.

5.159

GPa

Ductility

Ductile

Anisotropy

0.375

Lame λ

20.473

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3750

Homogeneous Poisson ν

0.2270

Debye Temperature

374.6

Sound Velocity

3,941.8

m/s

Homogeneity

0.2270

Related Tasks

Related computation task IDs (5)

aaacilqp aaadwjvb aaaegqiq aaaeofmf aaafiubx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1009733

Reference Citation

The crystal structure and related material properties of Ca2Si were obtained from the Materials Project database (MP-ID: mp-1009733, 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_Ca2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07028488
_cell_length_b   5.07028488
_cell_length_c   5.07028488
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Si
_chemical_formula_sum   'Ca2 Si1'
_cell_volume   92.16840795
_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  0.25000000  0.25000000  0.25000000  1.0
  Ca  Ca1  1  0.75000000  0.75000000  0.75000000  1.0
  Si  Si2  1  0.00000000  0.00000000  -0.00000000  1.0

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