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CeMo2H7

Alexandria ALEX

Alex-ID: agm006205490 · Space group: C2 (#5)

Basic Information

Formula
CeMo2H7
Alex-ID
agm006205490
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
79.11
ų
Cell a
4.5565
Å
Cell b
3.2260
Å
Cell c
9.0871
Å
α angle
120.60
°
β angle
77.51
°
γ angle
134.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMo2H7
H
7.00 · 70.0%
Mo
2.00 · 20.0%
Ce
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1624
eV/atom
Formation energy
-0.1185
eV/atom
Corrected total energy
-51.4590
eV
Raw total energy
-51.4590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
6.1085
Total magnetisation
0.3171
μB

Additional Information

Prototype ID

AB2C7_520_spg2

Decomposition

Mo2H3 CeH3 H2

Computed at

2024-02-07 10:13:11

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: agm006205490).

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 agm006205490
data_agm006205490
_cell_length_a     4.55645
_cell_length_b     3.22598
_cell_length_c     9.08710
_cell_angle_alpha  120.60134
_cell_angle_beta   77.51375
_cell_angle_gamma  134.93163
_cell_volume       79.10898
_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 0.36385 0.28890 0.39518 1.00000
  H2 H 0.76997 0.69765 0.59828 1.00000
  H3 H 0.37935 0.38119 0.77907 1.00000
  H4 H 0.07766 0.25116 0.21452 1.00000
  H5 H 0.20736 0.77435 0.49689 1.00000
  H6 H 0.63619 0.30811 0.21491 1.00000
  H7 H 0.87689 0.43607 0.77854 1.00000
  Mo1 Mo 0.28757 0.55109 0.63446 1.00000
  Mo2 Mo 0.62754 0.99776 0.35937 1.00000
  Ce1 Ce 0.00601 0.37111 0.99695 1.00000
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