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MnCrMo

Alexandria ALEX

Alex-ID: agm016168044 · Space group: Amm2 (#38)

Basic Information

Formula
MnCrMo
Alex-ID
agm016168044
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
156.92
ų
Cell a
8.3479
Å
Cell b
4.2432
Å
Cell c
4.9133
Å
α angle
64.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCrMo
Mn
4.00 · 33.3%
Cr
4.00 · 33.3%
Mo
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1602
eV/atom
Formation energy
0.1242
eV/atom
Corrected total energy
-117.0060
eV
Raw total energy
-117.0060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
13.7674
Total magnetisation
4.9250
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

MnCr15 Mo Mn2Mo

Computed at

2024-10-22 06:55:31.085177

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: agm016168044).

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 agm016168044
data_agm016168044
_cell_length_a     8.34792
_cell_length_b     4.24320
_cell_length_c     4.91331
_cell_angle_alpha  64.37418
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.91986
_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 0.23941 0.24956 0.33452 1.00000
  Mn2 Mn 0.23485 0.58290 0.66870 1.00000
  Mn3 Mn 0.76515 0.58290 0.66870 1.00000
  Mn4 Mn 0.76059 0.24956 0.33452 1.00000
  Cr1 Cr 0.50000 0.08330 0.66799 1.00000
  Cr2 Cr 0.00000 0.08730 0.65994 1.00000
  Cr3 Cr 0.00000 0.74834 0.33710 1.00000
  Cr4 Cr 0.00000 0.41707 0.00012 1.00000
  Mo1 Mo 0.24177 0.91994 0.99394 1.00000
  Mo2 Mo 0.75823 0.91994 0.99394 1.00000
  Mo3 Mo 0.50000 0.74443 0.34501 1.00000
  Mo4 Mo 0.50000 0.41785 0.99752 1.00000
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