Navigation

HEAS Data Platform · Materials Science Database

Mg8Mo

Alexandria ALEX

Alex-ID: agm005504677 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg8Mo
Alex-ID
agm005504677
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
188.22
ų
Cell a
7.6138
Å
Cell b
7.6138
Å
Cell c
7.6138
Å
α angle
92.89
°
β angle
92.89
°
γ angle
154.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8Mo
Mg
8.00 · 88.9%
Mo
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
0.1760
eV/atom
Corrected total energy
-22.0042
eV
Raw total energy
-22.0042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
5.3182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_3_spg139

Decomposition

Mo Mg

Computed at

2023-03-19 13:43:18.572018

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: agm005504677).

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 agm005504677
data_agm005504677
_cell_length_a     7.61376
_cell_length_b     7.61376
_cell_length_c     7.61376
_cell_angle_alpha  92.89002
_cell_angle_beta   92.89002
_cell_angle_gamma  154.04813
_cell_volume       188.21580
_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 0.33063 0.00000 0.33063 1.00000
  Mg2 Mg 0.66937 0.00000 0.66937 1.00000
  Mg3 Mg 0.00000 0.66937 0.66937 1.00000
  Mg4 Mg 0.34439 0.65561 0.00000 1.00000
  Mg5 Mg 0.65561 0.65561 0.31123 1.00000
  Mg6 Mg 0.00000 0.33063 0.33063 1.00000
  Mg7 Mg 0.34439 0.34439 0.68877 1.00000
  Mg8 Mg 0.65561 0.34439 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
Get direct link