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MnCoH3Au

Alexandria ALEX

Alex-ID: agm007650050 · Space group: Cmcm (#63)

Basic Information

Formula
MnCoH3Au
Alex-ID
agm007650050
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
104.98
ų
Cell a
9.2383
Å
Cell b
9.2383
Å
Cell c
4.0233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
17.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCoH3Au
Mn
2.00 · 16.7%
Co
2.00 · 16.7%
H
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1265
eV/atom
Formation energy
0.0435
eV/atom
Corrected total energy
-58.0574
eV
Raw total energy
-58.0574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
5.6408
Total magnetisation
9.0502
μB

Additional Information

Prototype ID

ABCD3_516_spg11

Decomposition

MnCo3H4 MnH2 MnAu4 H6Au

Computed at

2024-07-18 06:53:29.596266

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: agm007650050).

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 agm007650050
data_agm007650050
_cell_length_a     9.23827
_cell_length_b     9.23827
_cell_length_c     4.02334
_cell_angle_alpha  90.00388
_cell_angle_beta   90.00388
_cell_angle_gamma  17.80272
_cell_volume       104.98350
_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 0.36571 0.36571 0.25011 1.00000
  Mn2 Mn 0.63429 0.63429 0.74989 1.00000
  Co1 Co 0.78731 0.78731 0.75000 1.00000
  Co2 Co 0.21269 0.21269 0.25000 1.00000
  H1 H 0.28731 0.28731 0.98601 1.00000
  H2 H 0.71269 0.71269 0.01399 1.00000
  H3 H 0.06037 0.06037 0.74983 1.00000
  H4 H 0.93963 0.93963 0.25017 1.00000
  H5 H 0.28730 0.28730 0.51403 1.00000
  H6 H 0.71270 0.71270 0.48597 1.00000
  Au1 Au 0.06218 0.06218 0.24994 1.00000
  Au2 Au 0.93782 0.93782 0.75006 1.00000
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