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MnAl2CoH4

Alexandria ALEX

Alex-ID: agm007447969 · Space group: P2/m (#10)

Basic Information

Formula
MnAl2CoH4
Alex-ID
agm007447969
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
59.54
ų
Cell a
2.8135
Å
Cell b
4.5962
Å
Cell c
4.9453
Å
α angle
68.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl2CoH4
Mn
1.00 · 12.5%
Al
2.00 · 25.0%
Co
1.00 · 12.5%
H
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2462
eV/atom
Formation energy
-0.0363
eV/atom
Corrected total energy
-37.0337
eV
Raw total energy
-37.0337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
2.7441
Total magnetisation
1.1090
μB

Additional Information

Prototype ID

ABC2D4_873_spg1

Decomposition

MnH2 MnAl2H7 Mn4H3 AlCo

Computed at

2024-02-09 03:49:19

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: agm007447969).

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 agm007447969
data_agm007447969
_cell_length_a     2.81347
_cell_length_b     4.59620
_cell_length_c     4.94528
_cell_angle_alpha  68.59725
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       59.53889
_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 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  H1 H 0.00000 0.85241 0.21511 1.00000
  H2 H 0.00000 0.14759 0.78489 1.00000
  H3 H 0.50000 0.84590 0.72317 1.00000
  H4 H 0.50000 0.15410 0.27683 1.00000
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