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In2Mo

Alexandria ALEX

Alex-ID: agm005472467 · Space group: Cm (#8)

Basic Information

Formula
In2Mo
Alex-ID
agm005472467
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
121.75
ų
Cell a
5.7610
Å
Cell b
5.7610
Å
Cell c
7.3582
Å
α angle
79.05
°
β angle
79.05
°
γ angle
30.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Mo
In
4.00 · 66.7%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4063
eV/atom
Formation energy
0.4063
eV/atom
Corrected total energy
-30.3032
eV
Raw total energy
-30.3032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
3.8481
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2_1946_spg8

Decomposition

Mo In

Computed at

2023-03-21 15:10:11.646825

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: agm005472467).

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 agm005472467
data_agm005472467
_cell_length_a     5.76099
_cell_length_b     5.76099
_cell_length_c     7.35819
_cell_angle_alpha  79.04914
_cell_angle_beta   79.04914
_cell_angle_gamma  30.56529
_cell_volume       121.75418
_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 0.01738 0.01738 0.03693 1.00000
  In2 In 0.65869 0.65869 0.66339 1.00000
  In3 In 0.31702 0.31702 0.31476 1.00000
  In4 In 0.38998 0.38998 0.72307 1.00000
  Mo1 Mo 0.04246 0.04246 0.41257 1.00000
  Mo2 Mo 0.74112 0.74112 0.01594 1.00000
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