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CaMn2H

Alexandria ALEX

Alex-ID: agm002836892 · Space group: Fd-3m (#227)

Basic Information

Formula
CaMn2H
Alex-ID
agm002836892
Elements
3
Sites
8
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
126.57
ų
Cell a
5.6336
Å
Cell b
5.6336
Å
Cell c
5.6368
Å
α angle
60.02
°
β angle
60.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn2H
H
2.00 · 25.0%
Ca
2.00 · 25.0%
Mn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4506
eV/atom
Formation energy
0.2043
eV/atom
Corrected total energy
-45.5277
eV
Raw total energy
-45.5277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3347
Total magnetisation
12.1257
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Ca Mn CaH2

Computed at

2017-01-03 01:59:20

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: agm002836892).

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 agm002836892
data_agm002836892
_cell_length_a     5.63364
_cell_length_b     5.63364
_cell_length_c     5.63676
_cell_angle_alpha  60.01834
_cell_angle_beta   60.01834
_cell_angle_gamma  90.00000
_cell_volume       126.57078
_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
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  Mn1 Mn 0.37501 0.12500 0.25000 1.00000
  Mn2 Mn 0.37499 0.62500 0.25000 1.00000
  Mn3 Mn 0.37500 0.62499 0.75000 1.00000
  Mn4 Mn 0.87500 0.62501 0.75000 1.00000
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