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Mg4Mo

Alexandria ALEX

Alex-ID: agm005412751 · Space group: I4/m (#87)

Basic Information

Formula
Mg4Mo
Alex-ID
agm005412751
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
98.83
ų
Cell a
5.2632
Å
Cell b
5.2632
Å
Cell c
5.2632
Å
α angle
99.48
°
β angle
99.48
°
γ angle
132.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Mo
Mg
4.00 · 80.0%
Mo
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3251
eV/atom
Formation energy
0.3251
eV/atom
Corrected total energy
-15.5840
eV
Raw total energy
-15.5840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9200
Total magnetisation
1.3053
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

Mo Mg

Computed at

2023-03-17 17:22:22.649984

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: agm005412751).

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 agm005412751
data_agm005412751
_cell_length_a     5.26316
_cell_length_b     5.26316
_cell_length_c     5.26316
_cell_angle_alpha  99.47526
_cell_angle_beta   99.47526
_cell_angle_gamma  132.12549
_cell_volume       98.83198
_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
  Mg1 Mg 0.39503 0.21057 0.60560 1.00000
  Mg2 Mg 0.60497 0.78943 0.39440 1.00000
  Mg3 Mg 0.78943 0.39503 0.18446 1.00000
  Mg4 Mg 0.21057 0.60497 0.81554 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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