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InMo2

Alexandria ALEX

Alex-ID: agm005458630 · Space group: I4/mcm (#140)

Basic Information

Formula
InMo2
Alex-ID
agm005458630
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
111.49
ų
Cell a
5.2914
Å
Cell b
5.2914
Å
Cell c
5.2914
Å
α angle
104.79
°
β angle
104.79
°
γ angle
119.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InMo2
In
2.00 · 33.3%
Mo
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6014
eV/atom
Formation energy
0.6014
eV/atom
Corrected total energy
-45.2552
eV
Raw total energy
-45.2552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.0905
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Mo In

Computed at

2023-03-21 14:49:45.083601

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005458630).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005458630
data_agm005458630
_cell_length_a     5.29137
_cell_length_b     5.29137
_cell_length_c     5.29137
_cell_angle_alpha  104.79154
_cell_angle_beta   104.79154
_cell_angle_gamma  119.30075
_cell_volume       111.49132
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  In1 In 0.75000 0.75000 0.00000 1.00000
  In2 In 0.25000 0.25000 0.00000 1.00000
  Mo1 Mo 0.12692 0.37308 0.50000 1.00000
  Mo2 Mo 0.87308 0.62692 0.50000 1.00000
  Mo3 Mo 0.62692 0.12692 0.75384 1.00000
  Mo4 Mo 0.37308 0.87308 0.24616 1.00000
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