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La3Mo

Alexandria ALEX

Alex-ID: agm005493217 · Space group: I4/mmm (#139)

Basic Information

Formula
La3Mo
Alex-ID
agm005493217
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
222.82
ų
Cell a
10.0363
Å
Cell b
10.0363
Å
Cell c
10.0363
Å
α angle
151.97
°
β angle
151.97
°
γ angle
40.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Mo
La
6.00 · 75.0%
Mo
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4530
eV/atom
Formation energy
0.4530
eV/atom
Corrected total energy
-47.6032
eV
Raw total energy
-47.6032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0364
eV
DOS at Fermi level
10.0035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Mo La

Computed at

2023-03-19 03:06:48.900880

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: agm005493217).

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 agm005493217
data_agm005493217
_cell_length_a     10.03634
_cell_length_b     10.03634
_cell_length_c     10.03634
_cell_angle_alpha  151.96972
_cell_angle_beta   151.96972
_cell_angle_gamma  40.05753
_cell_volume       222.82448
_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
  La1 La 0.50000 0.00000 0.50000 1.00000
  La2 La 0.12720 0.12720 0.00000 1.00000
  La3 La 0.87280 0.87280 0.00000 1.00000
  La4 La 0.75000 0.25000 0.50000 1.00000
  La5 La 0.25000 0.75000 0.50000 1.00000
  La6 La 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.37482 0.37482 0.00000 1.00000
  Mo2 Mo 0.62518 0.62518 0.00000 1.00000
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