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CaMo2H7

Alexandria ALEX

Alex-ID: agm006204604 · Space group: C2 (#5)

Basic Information

Formula
CaMo2H7
Alex-ID
agm006204604
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
77.19
ų
Cell a
7.6612
Å
Cell b
7.5418
Å
Cell c
7.7716
Å
α angle
34.85
°
β angle
24.33
°
γ angle
24.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMo2H7
H
7.00 · 70.0%
Ca
1.00 · 10.0%
Mo
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1806
eV/atom
Formation energy
-0.1131
eV/atom
Corrected total energy
-47.4735
eV
Raw total energy
-47.4735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_520_spg2

Decomposition

Mo2H3 CaH10 Ca2MoH8

Computed at

2023-10-28 15:32:34

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: agm006204604).

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 agm006204604
data_agm006204604
_cell_length_a     7.66124
_cell_length_b     7.54183
_cell_length_c     7.77158
_cell_angle_alpha  34.85275
_cell_angle_beta   24.32768
_cell_angle_gamma  24.68766
_cell_volume       77.19309
_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 0.56271 0.24368 0.69347 1.00000
  H2 H 0.49256 0.65841 0.06338 1.00000
  H3 H 0.85824 0.38988 0.14862 1.00000
  H4 H 0.85835 0.80242 0.94282 1.00000
  H5 H 0.49204 0.89960 0.39416 1.00000
  H6 H 0.54294 0.10732 0.56148 1.00000
  H7 H 0.54294 0.39929 0.84576 1.00000
  Ca1 Ca 0.00435 0.02277 0.97285 1.00000
  Mo1 Mo 0.07251 0.65671 0.62953 1.00000
  Mo2 Mo 0.07335 0.31993 0.24792 1.00000
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