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CaMn2H7

Alexandria ALEX

Alex-ID: agm006205685 · Space group: P-1 (#2)

Basic Information

Formula
CaMn2H7
Alex-ID
agm006205685
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
77.61
ų
Cell a
3.4912
Å
Cell b
6.0788
Å
Cell c
6.2951
Å
α angle
46.03
°
β angle
59.02
°
γ angle
55.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn2H7
H
7.00 · 70.0%
Ca
1.00 · 10.0%
Mn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-0.1879
eV/atom
Corrected total energy
-44.8982
eV
Raw total energy
-44.8982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
2.9220
Total magnetisation
4.9475
μB

Additional Information

Prototype ID

AB2C7_228_spg65

Decomposition

MnH2 CaH10 Ca2MnH6

Computed at

2024-02-07 09:15:21

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: agm006205685).

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 agm006205685
data_agm006205685
_cell_length_a     3.49120
_cell_length_b     6.07877
_cell_length_c     6.29505
_cell_angle_alpha  46.02945
_cell_angle_beta   59.02353
_cell_angle_gamma  55.56923
_cell_volume       77.60712
_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 0.50000 1.00000
  H2 H 0.88629 0.99046 0.39560 1.00000
  H3 H 0.29178 0.40709 0.30289 1.00000
  H4 H 0.70822 0.59291 0.69711 1.00000
  H5 H 0.76955 0.71213 0.99387 1.00000
  H6 H 0.23045 0.28787 0.00613 1.00000
  H7 H 0.11371 0.00954 0.60440 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.12861 0.67180 0.69577 1.00000
  Mn2 Mn 0.87139 0.32820 0.30423 1.00000
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