GeSe2

弹性数据 ELA

MP-ID: mp-10074 · Space group: I-42d (#122)

Materials Project API

Basic Information

Formula

GeSe2

MP-ID

mp-10074

Elements

Sites

Density

4.5399

g/cm³

Volume

168.66

Å³

Cell a

5.9366

Cell b

5.9366

Cell c

6.3659

α Angle

117.79

β Angle

117.79

γ Angle

90.00

Space Group

I-42d

Point Group

-42m

Crystal System

Tetragonal

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
17.58	5.0450	48.3	(1,0,-1)
28.28	3.1558	100.0	(1,1,-2)
28.28	3.1558	33.3	(1,1,0)
30.11	2.9683	6.3	(0,2,-1)
30.11	2.9683	6.3	(2,0,-1)
31.84	2.8103	3.5	(1,0,-2)
31.84	2.8103	3.5	(1,0,1)
35.08	2.5583	5.8	(2,1,-2)
35.08	2.5583	5.8	(2,1,-1)
37.59	2.3928	3.5	(0,0,2)
43.10	2.0989	18.3	(2,-2,0)
43.10	2.0989	18.3	(2,2,-2)
44.39	2.0408	4.5	(2,1,-3)
44.39	2.0408	4.5	(2,-1,1)
48.89	1.8629	12.7	(0,2,-3)
48.89	1.8629	25.3	(2,0,-3)
48.89	1.8629	12.7	(2,0,1)
50.07	1.8219	1.5	(1,0,-3)
52.35	1.7477	11.4	(1,3,-3)
52.35	1.7477	34.3	(3,1,-3)
54.57	1.6817	1.7	(3,0,-3)
56.73	1.6227	5.4	(3,-2,-1)
58.49	1.5779	1.8	(2,-2,2)
59.54	1.5527	1.4	(2,1,-4)

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Energy Properties

Formation Energy/atom

-0.56683

eV/atom

Energy/atom

-4.43845

eV/atom

Energy above Hull

0.0125

eV/atom

Uncorrected Energy

-14.4768

eV/atom

Volume/atom

28.11

Å³

c/a Ratio

1.0723

Electronic Properties

Metallic

Non-metal

Band Gap

1.638

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

13.587

GPa

G_VRH

10.677

GPa

Young's Modulus E

25.382

GPa

Poisson Ratio ν

0.189

Pugh Ratio K/G

1.273

Vickers Hardness Est.

3.028

GPa

Ductility

Ductile

Anisotropy

2.841

Lame λ

6.469

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.8410

Homogeneous Poisson ν

0.1890

Debye Temperature

243.3

Sound Velocity

1,691.0

m/s

Homogeneity

0.1890

Related Tasks

Related computation task IDs (7)

aaacllqk aaadmsjy aaaeljfu aaaemydf aaaeypfp aaafdgiq aaagbmny

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10074

Reference Citation

The crystal structure and related material properties of GeSe2 were obtained from the Materials Project database (MP-ID: mp-10074, 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_GeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93662975
_cell_length_b   5.93663044
_cell_length_c   6.36586867
_cell_angle_alpha   117.79348958
_cell_angle_beta   117.79348328
_cell_angle_gamma   90.00000219
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeSe2
_chemical_formula_sum   'Ge2 Se4'
_cell_volume   168.66356540
_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
  Ge  Ge0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Ge  Ge1  1  0.25000000  0.75000000  0.50000000  1.0
  Se  Se2  1  0.36295678  0.37500000  0.25000000  1.0
  Se  Se3  1  0.12500000  0.63704322  0.75000000  1.0
  Se  Se4  1  0.62500000  0.11295678  0.75000000  1.0
  Se  Se5  1  0.88704322  0.87500000  0.25000000  1.0

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