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Mn5CrH

Alexandria ALEX

Alex-ID: agm090407450 · Space group: Pm (#6)

Basic Information

Formula
Mn5CrH
Alex-ID
agm090407450
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
70.57
ų
Cell a
2.5358
Å
Cell b
3.7097
Å
Cell c
7.5732
Å
α angle
90.00
°
β angle
97.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5CrH
Mn
5.00 · 71.4%
Cr
1.00 · 14.3%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
0.0429
eV/atom
Corrected total energy
-58.4109
eV
Raw total energy
-58.4109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
6.7950
Total magnetisation
0.6367
μB

Additional Information

Prototype ID

ABC5_702_spg44

Decomposition

MnCr15 Mn2H Mn

Computed at

2025-05-27 12:44:16

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: agm090407450).

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 agm090407450
data_agm090407450
_cell_length_a     2.53578
_cell_length_b     3.70965
_cell_length_c     7.57319
_cell_angle_alpha  90.00027
_cell_angle_beta   97.85903
_cell_angle_gamma  89.99867
_cell_volume       70.57085
_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 0.40368 0.99999 0.87632 1.00000
  Mn2 Mn 0.54014 0.00001 0.21410 1.00000
  Mn3 Mn 0.92265 0.50000 0.71179 1.00000
  Mn4 Mn 0.09929 0.50000 0.39043 1.00000
  Mn5 Mn 0.96341 0.50000 0.03875 1.00000
  Cr1 Cr 0.54105 0.99999 0.55466 1.00000
  H1 H 0.52977 0.50002 0.21396 1.00000
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