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Mn6Cr2CoH

Alexandria ALEX

Alex-ID: agm007639265 · Space group: P1 (#1)

Basic Information

Formula
Mn6Cr2CoH
Alex-ID
agm007639265
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
102.35
ų
Cell a
4.3405
Å
Cell b
4.3904
Å
Cell c
5.6778
Å
α angle
74.65
°
β angle
82.12
°
γ angle
80.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6Cr2CoH
Mn
6.00 · 60.0%
Cr
2.00 · 20.0%
Co
1.00 · 10.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1246
eV/atom
Formation energy
0.0773
eV/atom
Corrected total energy
-83.8549
eV
Raw total energy
-83.8549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
11.2047
Total magnetisation
0.9554
μB

Additional Information

Prototype ID

ABC2D6_233_spg12

Decomposition

Mn2CrCo Mn2H Mn MnCr15

Computed at

2025-05-28 06:13:23

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: agm007639265).

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 agm007639265
data_agm007639265
_cell_length_a     4.34051
_cell_length_b     4.39044
_cell_length_c     5.67783
_cell_angle_alpha  74.64909
_cell_angle_beta   82.11678
_cell_angle_gamma  80.24371
_cell_volume       102.34543
_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 0.27806 0.39818 0.95133 1.00000
  Mn2 Mn 0.39448 0.96838 0.72616 1.00000
  Mn3 Mn 0.82297 0.20449 0.84577 1.00000
  Mn4 Mn 0.16687 0.85134 0.18256 1.00000
  Mn5 Mn 0.60294 0.07880 0.29076 1.00000
  Mn6 Mn 0.70573 0.63579 0.07780 1.00000
  Cr1 Cr 0.93935 0.74155 0.61647 1.00000
  Cr2 Cr 0.04639 0.29872 0.39739 1.00000
  Co1 Co 0.49275 0.52068 0.51086 1.00000
  H1 H 0.05046 0.80206 0.90090 1.00000
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