FeSi

Elasticity Data ELA

MP-ID: mp-871 · Space group: P2_13 (#198)

Materials Project API

Basic Information

Formula

FeSi

MP-ID

mp-871

Elements

Sites

Density

6.5346

g/cm³

Volume

85.31

Å³

Cell a

4.4022

Cell b

4.4022

Cell c

4.4022

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_13

Point Group

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
28.68	3.1128	20.4	(1,1,0)
35.31	2.5416	15.5	(1,1,1)
41.00	2.2011	6.1	(2,0,0)
46.11	1.9687	100.0	(2,1,0)
50.80	1.7972	49.4	(2,1,1)
63.39	1.4674	3.6	(2,2,1)
67.25	1.3921	2.9	(3,1,0)
71.02	1.3273	11.1	(3,1,1)
74.69	1.2708	3.2	(2,2,2)
78.31	1.2210	6.3	(3,2,0)
81.88	1.1765	27.6	(3,2,1)
88.93	1.1006	7.9	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.47598

eV/atom

Energy/atom

-7.42365

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.8665

eV/atom

Volume/atom

10.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.180

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

201.745

GPa

G_VRH

142.052

GPa

Young's Modulus E

345.148

GPa

Poisson Ratio ν

0.215

Pugh Ratio K/G

1.420

Vickers Hardness Est.

21.097

GPa

Ductility

Ductile

Anisotropy

0.052

Lame λ

107.044

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0520

Homogeneous Poisson ν

0.2150

Debye Temperature

697.1

Sound Velocity

5,155.6

m/s

Homogeneity

0.2150

Related Tasks

Related computation task IDs (7)

aaaclsrf aaacmzid aaadmnpi aaadqyri aaaelirg aaaeuujt aaafwxum

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-871

Reference Citation

The crystal structure and related material properties of FeSi were obtained from the Materials Project database (MP-ID: mp-871, 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_FeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.40220979
_cell_length_b   4.40220979
_cell_length_c   4.40220979
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSi
_chemical_formula_sum   'Fe4 Si4'
_cell_volume   85.31240907
_cell_formula_units_Z   4
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
  Fe  Fe0  1  0.86308769  0.63691231  0.36308769  1.0
  Fe  Fe1  1  0.63691231  0.36308769  0.86308769  1.0
  Fe  Fe2  1  0.36308769  0.86308769  0.63691231  1.0
  Fe  Fe3  1  0.13691231  0.13691231  0.13691231  1.0
  Si  Si4  1  0.15869827  0.34130173  0.65869827  1.0
  Si  Si5  1  0.34130173  0.65869827  0.15869827  1.0
  Si  Si6  1  0.65869827  0.15869827  0.34130173  1.0
  Si  Si7  1  0.84130173  0.84130173  0.84130173  1.0

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