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Be(InMo)2

Alexandria ALEX

Alex-ID: agm005407117 · Space group: I4/mmm (#139)

Basic Information

Formula
Be(InMo)2
Alex-ID
agm005407117
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
99.22
ų
Cell a
7.2518
Å
Cell b
7.2518
Å
Cell c
7.2518
Å
α angle
149.28
°
β angle
149.28
°
γ angle
44.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(InMo)2
Be
1.00 · 20.0%
In
2.00 · 40.0%
Mo
2.00 · 40.0%

Energy & Stability

Energy above hull
1.0885
eV/atom
Formation energy
0.9889
eV/atom
Corrected total energy
-25.9833
eV
Raw total energy
-25.9833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
4.5117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Mo In Be2Mo

Computed at

2023-03-17 10:44:29.952413

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: agm005407117).

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 agm005407117
data_agm005407117
_cell_length_a     7.25184
_cell_length_b     7.25184
_cell_length_c     7.25184
_cell_angle_alpha  149.28252
_cell_angle_beta   149.28252
_cell_angle_gamma  43.99562
_cell_volume       99.22387
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  In1 In 0.25000 0.75000 0.50000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
  Mo1 Mo 0.58306 0.58306 0.00000 1.00000
  Mo2 Mo 0.41694 0.41694 0.00000 1.00000
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