FeSe2

Elasticity Data ELA

MP-ID: mp-760 · Space group: Pnnm (#58)

Materials Project API

Basic Information

Formula

FeSe2

MP-ID

mp-760

Elements

Sites

Density

7.2060

g/cm³

Volume

98.52

Å³

Cell a

3.5809

Cell b

4.7796

Cell c

5.7563

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnnm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
24.20	3.6772	12.5	(0,1,1)
29.37	3.0406	15.2	(1,0,1)
31.07	2.8781	6.5	(0,0,2)
31.21	2.8658	49.0	(1,1,0)
34.98	2.5655	100.0	(1,1,1)
36.44	2.4656	83.3	(0,1,2)
37.64	2.3898	11.1	(0,2,0)
40.89	2.2071	6.7	(0,2,1)
44.62	2.0308	12.2	(1,1,2)
48.45	1.8789	73.6	(1,2,1)
49.58	1.8386	6.4	(0,2,2)
51.01	1.7905	30.7	(2,0,0)
51.31	1.7806	9.4	(0,1,3)
54.24	1.6913	35.2	(1,0,3)
56.24	1.6356	9.7	(1,2,2)
57.23	1.6098	1.9	(2,1,1)
57.83	1.5944	17.2	(1,1,3)
60.27	1.5355	12.4	(0,3,1)
60.94	1.5203	1.6	(2,0,2)
62.03	1.4962	1.5	(0,2,3)
63.96	1.4556	1.4	(1,3,0)
64.30	1.4488	30.8	(2,1,2)
64.78	1.4391	3.3	(0,0,4)
65.10	1.4329	4.7	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.66972

eV/atom

Energy/atom

-5.82367

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.6444

eV/atom

Volume/atom

16.42

Å³

c/a Ratio

1.6075

Electronic Properties

Metallic

Non-metal

Band Gap

0.374

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

125.468

GPa

G_VRH

92.204

GPa

Young's Modulus E

222.185

GPa

Poisson Ratio ν

0.205

Pugh Ratio K/G

1.361

Vickers Hardness Est.

16.674

GPa

Ductility

Ductile

Anisotropy

0.285

Lame λ

63.999

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2850

Homogeneous Poisson ν

0.2050

Debye Temperature

723.8

Sound Velocity

3,951.1

m/s

Homogeneity

0.2050

Related Tasks

Related computation task IDs (6)

aaacmziv aaadmqur aaadrbmu aaaeleau aaaeuile aaafdgna

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760

Reference Citation

The crystal structure and related material properties of FeSe2 were obtained from the Materials Project database (MP-ID: mp-760, 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_FeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58090064
_cell_length_b   4.77959329
_cell_length_c   5.75626371
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSe2
_chemical_formula_sum   'Fe2 Se4'
_cell_volume   98.51988481
_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
  Fe  Fe0  1  -0.00000000  0.00000000  -0.00000000  1.0
  Fe  Fe1  1  0.50000000  0.50000000  0.50000000  1.0
  Se  Se2  1  -0.00000000  0.21326136  0.36977222  1.0
  Se  Se3  1  -0.00000000  0.78673864  0.63022778  1.0
  Se  Se4  1  0.50000000  0.71326136  0.13022778  1.0
  Se  Se5  1  0.50000000  0.28673864  0.86977222  1.0

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