In2Se
Traditional Materials TRAMP-ID: mp-627397 · Space group: Pnnm (#58)
Basic Information
Formula
In2Se
MP-ID
mp-627397
Elements
2
Sites
24
Density
5.6892
g/cm³
Volume
720.58
ų
Cell a
4.0929
Å
Cell b
11.6118
Å
Cell c
15.1620
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnnm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.59 | 9.2188 | 3.0 | (0,1,1) |
| 15.26 | 5.8059 | 11.6 | (0,2,0) |
| 19.15 | 4.6341 | 5.0 | (0,1,3) |
| 22.50 | 3.9514 | 7.9 | (1,0,1) |
| 23.04 | 3.8601 | 26.2 | (1,1,0) |
| 23.34 | 3.8120 | 1.8 | (0,2,3) |
| 23.72 | 3.7503 | 1.8 | (0,3,1) |
| 24.71 | 3.6034 | 1.2 | (0,1,4) |
| 25.84 | 3.4473 | 21.8 | (0,3,2) |
| 25.90 | 3.4398 | 3.6 | (1,1,2) |
| 27.30 | 3.2666 | 13.8 | (1,2,1) |
| 28.05 | 3.1807 | 29.4 | (1,0,3) |
| 28.11 | 3.1740 | 53.8 | (0,2,4) |
| 29.06 | 3.0730 | 2.3 | (0,3,3) |
| 29.11 | 3.0677 | 20.8 | (1,1,3) |
| 29.18 | 3.0605 | 17.0 | (1,2,2) |
| 30.47 | 2.9340 | 13.0 | (0,1,5) |
| 30.80 | 2.9030 | 3.7 | (0,4,0) |
| 31.37 | 2.8512 | 3.6 | (0,4,1) |
| 31.82 | 2.8122 | 13.1 | (1,3,0) |
| 32.09 | 2.7895 | 3.6 | (1,2,3) |
| 32.38 | 2.7651 | 100.0 | (1,3,1) |
| 33.04 | 2.7110 | 4.2 | (0,4,2) |
| 33.33 | 2.6879 | 1.2 | (0,2,5) |
Energy Properties
Formation Energy/atom
-0.35616
eV/atom
Energy/atom
-20.17907
eV/atom
Energy above Hull
0.0950
eV/atom
Uncorrected Energy
-3.2449
eV/atom
Volume/atom
30.02
ų
c/a Ratio
3.7045
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0019
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
In · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.559
Family
Binary Alloy
Matrix Element
In · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-627397
Reference Citation
The crystal structure and related material properties of In2Se were obtained from the Materials Project database (MP-ID: mp-627397, 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_In2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09284600
_cell_length_b 11.61178800
_cell_length_c 15.16202700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2Se
_chemical_formula_sum 'In16 Se8'
_cell_volume 720.57927634
_cell_formula_units_Z 8
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
In In0 1 0.50000000 0.09446000 0.85966200 1.0
In In1 1 0.00000000 0.59446000 0.64033800 1.0
In In2 1 0.50000000 0.25305500 0.23928700 1.0
In In3 1 0.50000000 0.74694500 0.76071300 1.0
In In4 1 0.50000000 0.69162600 0.49154800 1.0
In In5 1 0.50000000 0.58669300 0.12249600 1.0
In In6 1 0.00000000 0.75305500 0.26071300 1.0
In In7 1 0.50000000 0.30837400 0.50845200 1.0
In In8 1 0.00000000 0.08669300 0.37750400 1.0
In In9 1 0.50000000 0.41330700 0.87750400 1.0
In In10 1 0.00000000 0.91330700 0.62249600 1.0
In In11 1 0.00000000 0.24694500 0.73928700 1.0
In In12 1 0.00000000 0.80837400 0.99154800 1.0
In In13 1 0.00000000 0.19162600 0.00845200 1.0
In In14 1 0.00000000 0.40554000 0.35966200 1.0
In In15 1 0.50000000 0.90554000 0.14033800 1.0
Se Se16 1 0.00000000 0.08467200 0.17642400 1.0
Se Se17 1 0.50000000 0.58467200 0.32357600 1.0
Se Se18 1 0.50000000 0.34680200 0.06866400 1.0
Se Se19 1 0.00000000 0.91532800 0.82357600 1.0
Se Se20 1 0.50000000 0.41532800 0.67642400 1.0
Se Se21 1 0.00000000 0.15319800 0.56866400 1.0
Se Se22 1 0.50000000 0.65319800 0.93133600 1.0
Se Se23 1 0.00000000 0.84680200 0.43133600 1.0
