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Mg(CoAs2)4

Alexandria ALEX

Alex-ID: agm097647464 · Space group: Pm (#6)

Basic Information

Formula
Mg(CoAs2)4
Alex-ID
agm097647464
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
216.87
ų
Cell a
3.4880
Å
Cell b
8.0695
Å
Cell c
8.3273
Å
α angle
112.29
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(CoAs2)4
Mg
1.00 · 7.7%
Co
4.00 · 30.8%
As
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2207
eV/atom
Formation energy
-0.1380
eV/atom
Corrected total energy
-69.0793
eV
Raw total energy
-69.0793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
8.5969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1757_spg8

Decomposition

CoAs CoAs2 Mg3As2

Computed at

2025-06-16 18:19:37

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: agm097647464).

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 agm097647464
data_agm097647464
_cell_length_a     3.48795
_cell_length_b     8.06952
_cell_length_c     8.32730
_cell_angle_alpha  112.29033
_cell_angle_beta   89.99122
_cell_angle_gamma  89.98906
_cell_volume       216.86657
_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 0.76827 0.06679 0.95986 1.00000
  Co1 Co 0.26931 0.72920 0.88015 1.00000
  Co2 Co 0.26936 0.63940 0.14581 1.00000
  Co3 Co 0.76945 0.40384 0.39411 1.00000
  Co4 Co 0.76904 0.98923 0.59501 1.00000
  As1 As 0.26944 0.92927 0.16908 1.00000
  As2 As 0.26949 0.35970 0.17707 1.00000
  As3 As 0.26944 0.47624 0.59664 1.00000
  As4 As 0.26909 0.85045 0.67439 1.00000
  As5 As 0.76941 0.11306 0.38433 1.00000
  As6 As 0.76934 0.68277 0.35615 1.00000
  As7 As 0.76949 0.55275 0.93373 1.00000
  As8 As 0.26887 0.20730 0.73368 1.00000
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