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Mg5As4

Alexandria ALEX

Alex-ID: agm005502145 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg5As4
Alex-ID
agm005502145
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
189.54
ų
Cell a
7.0036
Å
Cell b
7.0036
Å
Cell c
7.0036
Å
α angle
95.30
°
β angle
95.30
°
γ angle
144.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5As4
Mg
5.00 · 55.6%
As
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3979
eV/atom
Formation energy
-0.1910
eV/atom
Corrected total energy
-28.2898
eV
Raw total energy
-28.2898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0880
eV
DOS at Fermi level
4.0359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

MgAs4 Mg3As2

Computed at

2023-03-19 13:33:50.069118

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: agm005502145).

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 agm005502145
data_agm005502145
_cell_length_a     7.00356
_cell_length_b     7.00356
_cell_length_c     7.00356
_cell_angle_alpha  95.30090
_cell_angle_beta   95.30090
_cell_angle_gamma  144.60986
_cell_volume       189.53582
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.67223 0.32777 0.00000 1.00000
  Mg3 Mg 0.32777 0.67223 0.00000 1.00000
  Mg4 Mg 0.32777 0.32777 0.65553 1.00000
  Mg5 Mg 0.67223 0.67223 0.34447 1.00000
  As1 As 0.71679 0.00000 0.71679 1.00000
  As2 As 0.28321 0.00000 0.28321 1.00000
  As3 As 0.00000 0.28321 0.28321 1.00000
  As4 As 0.00000 0.71679 0.71679 1.00000
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