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MnCoMo

Alexandria ALEX

Alex-ID: agm005698595 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
MnCoMo
Alex-ID
agm005698595
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
73.72
ų
Cell a
4.7148
Å
Cell b
4.7148
Å
Cell c
4.7148
Å
α angle
89.45
°
β angle
121.24
°
γ angle
119.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCoMo
Mn
2.00 · 33.3%
Co
2.00 · 33.3%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
0.0003
eV/atom
Corrected total energy
-54.2468
eV
Raw total energy
-54.2468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
8.1517
Total magnetisation
2.1676
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Mn3CoMo2 Co3Mo Mo

Computed at

2023-06-17 20:24:49.491965

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: agm005698595).

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 agm005698595
data_agm005698595
_cell_length_a     4.71480
_cell_length_b     4.71480
_cell_length_c     4.71480
_cell_angle_alpha  89.44582
_cell_angle_beta   121.23828
_cell_angle_gamma  119.41117
_cell_volume       73.71843
_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 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Mo1 Mo 0.25000 0.12314 0.87314 1.00000
  Mo2 Mo 0.75000 0.87686 0.12686 1.00000
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