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Mg(CoAs)2

Alexandria ALEX

Alex-ID: agm002931391 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg(CoAs)2
Alex-ID
agm002931391
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
79.37
ų
Cell a
4.0864
Å
Cell b
4.0864
Å
Cell c
5.5624
Å
α angle
68.45
°
β angle
68.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(CoAs)2
As
2.00 · 40.0%
Co
2.00 · 40.0%
Mg
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3818
eV/atom
Formation energy
0.0062
eV/atom
Corrected total energy
-25.1103
eV
Raw total energy
-25.1103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
4.1244
Total magnetisation
0.0666
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Mg(Co3As2)2 CoAs Mg3As2

Computed at

2017-01-13 01:58:24

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: agm002931391).

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 agm002931391
data_agm002931391
_cell_length_a     4.08644
_cell_length_b     4.08644
_cell_length_c     5.56236
_cell_angle_alpha  68.44899
_cell_angle_beta   68.44899
_cell_angle_gamma  90.00000
_cell_volume       79.36918
_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 0.75000 0.25000 0.50000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  Co1 Co 0.37376 0.37376 0.25248 1.00000
  Co2 Co 0.62624 0.62624 0.74752 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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