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MnCo3As2

Alexandria ALEX

Alex-ID: agm034508228 · Space group: Pmc2_1 (#26)

Basic Information

Formula
MnCo3As2
Alex-ID
agm034508228
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
151.18
ų
Cell a
3.5879
Å
Cell b
6.0887
Å
Cell c
6.9203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCo3As2
Mn
2.00 · 16.7%
Co
6.00 · 50.0%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.1944
eV/atom
Corrected total energy
-82.0129
eV
Raw total energy
-82.0129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0356
eV
DOS at Fermi level
8.0177
Total magnetisation
8.5417
μB

Additional Information

Prototype ID

AB2C3_2738_spg12

Decomposition

CoAs MnCoAs Co

Computed at

2025-04-15 06:55:55

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: agm034508228).

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 agm034508228
data_agm034508228
_cell_length_a     3.58787
_cell_length_b     6.08865
_cell_length_c     6.92030
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.17615
_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
  Mn1 Mn 0.50000 0.53378 0.91605 1.00000
  Mn2 Mn 0.50000 0.03378 0.08395 1.00000
  Co1 Co 0.00000 0.47414 0.59705 1.00000
  Co2 Co 0.00000 0.97414 0.40295 1.00000
  Co3 Co 0.50000 0.63666 0.31248 1.00000
  Co4 Co 0.50000 0.13666 0.68752 1.00000
  Co5 Co 0.00000 0.35540 0.18309 1.00000
  Co6 Co 0.00000 0.85540 0.81691 1.00000
  As1 As 0.50000 0.76464 0.61504 1.00000
  As2 As 0.50000 0.26464 0.38496 1.00000
  As3 As 0.00000 0.23715 0.87057 1.00000
  As4 As 0.00000 0.73715 0.12943 1.00000
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