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InMo4

Alexandria ALEX

Alex-ID: agm005407937 · Space group: I4/m (#87)

Basic Information

Formula
InMo4
Alex-ID
agm005407937
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
84.56
ų
Cell a
4.8847
Å
Cell b
4.8847
Å
Cell c
4.8847
Å
α angle
102.23
°
β angle
102.23
°
γ angle
125.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InMo4
In
1.00 · 20.0%
Mo
4.00 · 80.0%

Energy & Stability

Energy above hull
0.3175
eV/atom
Formation energy
0.3175
eV/atom
Corrected total energy
-44.5066
eV
Raw total energy
-44.5066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_324_spg139

Decomposition

Mo In

Computed at

2023-03-17 18:16:34.990276

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: agm005407937).

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 agm005407937
data_agm005407937
_cell_length_a     4.88467
_cell_length_b     4.88467
_cell_length_c     4.88467
_cell_angle_alpha  102.23100
_cell_angle_beta   102.23100
_cell_angle_gamma  125.19022
_cell_volume       84.55917
_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 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.79956 0.42329 0.22285 1.00000
  Mo2 Mo 0.42329 0.20044 0.62374 1.00000
  Mo3 Mo 0.20044 0.57671 0.77715 1.00000
  Mo4 Mo 0.57671 0.79956 0.37626 1.00000
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