Navigation

HEAS Data Platform · Materials Science Database

Ca2Mn5H2

Alexandria ALEX

Alex-ID: agm007143564 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Mn5H2
Alex-ID
agm007143564
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.86
ų
Cell a
8.5386
Å
Cell b
8.5386
Å
Cell c
5.4877
Å
α angle
93.21
°
β angle
93.21
°
γ angle
38.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mn5H2
Ca
4.00 · 22.2%
Mn
10.00 · 55.6%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.4774
eV/atom
Formation energy
0.2585
eV/atom
Corrected total energy
-108.0104
eV
Raw total energy
-108.0104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
14.0587
Total magnetisation
12.9327
μB

Additional Information

Prototype ID

A2B2C5_2087_spg12

Decomposition

Ca Mn CaH2

Computed at

2024-06-24 12:01:54.074812

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: agm007143564).

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 agm007143564
data_agm007143564
_cell_length_a     8.53856
_cell_length_b     8.53856
_cell_length_c     5.48766
_cell_angle_alpha  93.20910
_cell_angle_beta   93.20910
_cell_angle_gamma  38.17830
_cell_volume       246.86493
_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
  Ca1 Ca 0.36583 0.36583 0.45779 1.00000
  Ca2 Ca 0.63417 0.63417 0.54221 1.00000
  Ca3 Ca 0.83398 0.83398 0.50264 1.00000
  Ca4 Ca 0.16602 0.16602 0.49736 1.00000
  Mn1 Mn 0.75927 0.24026 0.75873 1.00000
  Mn2 Mn 0.75974 0.24073 0.24127 1.00000
  Mn3 Mn 0.24026 0.75927 0.75873 1.00000
  Mn4 Mn 0.24073 0.75974 0.24127 1.00000
  Mn5 Mn 0.89498 0.89498 0.00511 1.00000
  Mn6 Mn 0.10502 0.10502 0.99489 1.00000
  Mn7 Mn 0.38840 0.38840 0.97090 1.00000
  Mn8 Mn 0.61160 0.61160 0.02910 1.00000
  Mn9 Mn 0.00000 0.50000 0.00000 1.00000
  Mn10 Mn 0.50000 0.00000 0.00000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  H3 H 0.71315 0.71315 0.16801 1.00000
  H4 H 0.28685 0.28685 0.83199 1.00000
Get direct link