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CaMn5H12

Alexandria ALEX

Alex-ID: agm006529520 · Space group: P-1 (#2)

Basic Information

Formula
CaMn5H12
Alex-ID
agm006529520
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
131.10
ų
Cell a
4.1542
Å
Cell b
5.3060
Å
Cell c
6.3659
Å
α angle
102.08
°
β angle
106.71
°
γ angle
90.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn5H12
Ca
1.00 · 5.6%
Mn
5.00 · 27.8%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.1205
eV/atom
Corrected total energy
-88.8950
eV
Raw total energy
-88.8950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0488
eV
DOS at Fermi level
6.0386
Total magnetisation
11.2454
μB

Additional Information

Prototype ID

AB5C12_22_spg2

Decomposition

MnH2 Ca2MnH6

Computed at

2024-01-27 06:28:40.566950

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: agm006529520).

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 agm006529520
data_agm006529520
_cell_length_a     4.15421
_cell_length_b     5.30599
_cell_length_c     6.36593
_cell_angle_alpha  102.08443
_cell_angle_beta   106.71438
_cell_angle_gamma  90.23563
_cell_volume       131.10233
_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 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.21072 0.34355 0.38652 1.00000
  Mn2 Mn 0.78928 0.65645 0.61348 1.00000
  Mn3 Mn 0.20023 0.84707 0.38658 1.00000
  Mn4 Mn 0.79977 0.15293 0.61342 1.00000
  Mn5 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.34652 0.15259 0.57925 1.00000
  H2 H 0.65348 0.84741 0.42075 1.00000
  H3 H 0.29334 0.83981 0.14624 1.00000
  H4 H 0.70666 0.16019 0.85376 1.00000
  H5 H 0.66179 0.36508 0.42076 1.00000
  H6 H 0.33821 0.63492 0.57924 1.00000
  H7 H 0.95971 0.44914 0.77536 1.00000
  H8 H 0.04029 0.55086 0.22464 1.00000
  H9 H 0.31036 0.22429 0.14961 1.00000
  H10 H 0.68964 0.77571 0.85039 1.00000
  H11 H 0.08178 0.92927 0.73833 1.00000
  H12 H 0.91822 0.07073 0.26167 1.00000
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