CrSi2

弹性数据 ELA

MP-ID: mp-11191 · Space group: P6_422 (#181)

Materials Project API

Basic Information

Formula

CrSi2

MP-ID

mp-11191

Elements

Sites

Density

5.1723

g/cm³

Volume

104.18

Å³

Cell a

4.3656

Cell b

4.3656

Cell c

6.3120

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_422

Point Group

622

Crystal System

Hexagonal

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
23.53	3.7807	5.1	(1,0,-1,0)
27.50	3.2434	29.6	(1,0,-1,1)
37.11	2.4228	13.1	(1,0,-1,2)
41.36	2.1828	7.5	(1,1,-2,0)
41.36	2.1828	15.0	(2,-1,-1,0)
42.99	2.1040	60.0	(0,0,0,3)
43.89	2.0629	50.0	(1,1,-2,1)
43.89	2.0629	100.0	(2,-1,-1,1)
48.14	1.8904	4.2	(2,0,-2,0)
48.14	1.8904	2.1	(2,-2,0,0)
49.58	1.8385	1.2	(1,0,-1,3)
50.86	1.7952	94.2	(2,-1,-1,2)
61.18	1.5148	4.4	(1,1,-2,3)
61.18	1.5148	8.7	(2,-1,-1,3)
63.93	1.4563	1.9	(1,0,-1,4)
66.49	1.4062	3.6	(2,0,-2,3)
67.17	1.3937	2.0	(3,-1,-2,1)
67.17	1.3937	1.0	(3,-2,-1,1)
72.63	1.3018	1.5	(3,-1,-2,2)
74.15	1.2788	29.0	(2,-1,-1,4)
75.43	1.2602	2.3	(3,0,-3,0)
75.43	1.2602	1.2	(3,-3,0,0)
77.19	1.2358	17.3	(3,0,-3,1)
77.19	1.2358	8.6	(3,-3,0,1)

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Energy Properties

Formation Energy/atom

-0.23563

eV/atom

Energy/atom

-11.10926

eV/atom

Energy above Hull

0.0214

eV/atom

Uncorrected Energy

-11.1093

eV/atom

Volume/atom

11.58

Å³

c/a Ratio

1.4459

Electronic Properties

Metallic

Non-metal

Band Gap

0.364

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

194.648

GPa

G_VRH

156.370

GPa

Young's Modulus E

370.024

GPa

Poisson Ratio ν

0.183

Pugh Ratio K/G

1.245

Vickers Hardness Est.

26.740

GPa

Ductility

Ductile

Anisotropy

0.025

Lame λ

90.401

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0250

Homogeneous Poisson ν

0.1830

Debye Temperature

797.2

Sound Velocity

6,059.3

m/s

Homogeneity

0.1830

Related Tasks

Related computation task IDs (7)

aaacllyo aaaclmkm aaadmlzs aaadsusn aaaekyyi aaaeuihi aaafxiga

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11191

Reference Citation

The crystal structure and related material properties of CrSi2 were obtained from the Materials Project database (MP-ID: mp-11191, 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_CrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36556825
_cell_length_b   4.36556824
_cell_length_c   6.31202585
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999240
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSi2
_chemical_formula_sum   'Cr3 Si6'
_cell_volume   104.17919506
_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
  Cr  Cr0  1  0.00000000  0.50000000  0.33333300  1.0
  Cr  Cr1  1  0.50000000  0.50000000  0.66666700  1.0
  Cr  Cr2  1  0.50000000  0.00000000  -0.00000000  1.0
  Si  Si3  1  0.83381367  0.66762733  0.00000000  1.0
  Si  Si4  1  0.16618633  0.83381367  0.66666700  1.0
  Si  Si5  1  0.66762733  0.83381367  0.33333300  1.0
  Si  Si6  1  0.16618633  0.33237267  0.00000000  1.0
  Si  Si7  1  0.83381367  0.16618633  0.66666700  1.0
  Si  Si8  1  0.33237267  0.16618633  0.33333300  1.0

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