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Mg5As3

Alexandria ALEX

Alex-ID: agm005521458 · Space group: C2/m (#12)

Basic Information

Formula
Mg5As3
Alex-ID
agm005521458
Elements
2
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.28
ų
Cell a
7.9455
Å
Cell b
7.9455
Å
Cell c
7.8476
Å
α angle
96.84
°
β angle
96.84
°
γ angle
136.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5As3
As
6.00 · 37.5%
Mg
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1704
eV/atom
Formation energy
-0.4234
eV/atom
Corrected total energy
-50.6173
eV
Raw total energy
-50.6173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
5.8228
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B5_381_spg8

Decomposition

Mg3As2 Mg

Computed at

2023-08-07 13:51:15

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: agm005521458).

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 agm005521458
data_agm005521458
_cell_length_a     7.94554
_cell_length_b     7.94554
_cell_length_c     7.84760
_cell_angle_alpha  96.84001
_cell_angle_beta   96.83967
_cell_angle_gamma  136.74470
_cell_volume       321.28321
_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
  As1 As 0.75050 0.75018 0.00064 1.00000
  As2 As 0.24977 0.25101 0.00066 1.00000
  As3 As 0.33975 0.15733 0.50038 1.00000
  As4 As 0.65695 0.84009 0.50037 1.00000
  As5 As 0.15172 0.65218 0.81100 1.00000
  As6 As 0.84122 0.34166 0.18743 1.00000
  Mg1 Mg 0.24552 0.74586 0.49240 1.00000
  Mg2 Mg 0.74875 0.24908 0.50585 1.00000
  Mg3 Mg 0.79684 0.09850 0.86065 1.00000
  Mg4 Mg 0.20586 0.90445 0.13903 1.00000
  Mg5 Mg 0.67620 0.53887 0.30252 1.00000
  Mg6 Mg 0.32575 0.46382 0.69843 1.00000
  Mg7 Mg 0.59820 0.29739 0.86066 1.00000
  Mg8 Mg 0.40413 0.70649 0.13898 1.00000
  Mg9 Mg 0.03857 0.17671 0.30249 1.00000
  Mg10 Mg 0.96359 0.82640 0.69851 1.00000
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