Navigation

HEAS Data Platform · Materials Science Database

Ce2MoH7

Alexandria ALEX

Alex-ID: agm006205488 · Space group: R-3m (#166)

Basic Information

Formula
Ce2MoH7
Alex-ID
agm006205488
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
141.85
ų
Cell a
4.8547
Å
Cell b
4.8545
Å
Cell c
7.4934
Å
α angle
108.88
°
β angle
71.11
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MoH7
H
7.00 · 70.0%
Ce
2.00 · 20.0%
Mo
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.3793
eV/atom
Corrected total energy
-49.1698
eV
Raw total energy
-49.1698
eV

Electronic Structure

Indirect band gap
0.0091
eV
Direct band gap
0.0223
eV
DOS at Fermi level
9.4279
Total magnetisation
1.0185
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

MoH CeH3

Computed at

2024-02-07 13:16:43

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: agm006205488).

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 agm006205488
data_agm006205488
_cell_length_a     4.85472
_cell_length_b     4.85448
_cell_length_c     7.49339
_cell_angle_alpha  108.87972
_cell_angle_beta   71.10984
_cell_angle_gamma  120.00444
_cell_volume       141.84926
_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 0.10419 0.76624 0.14558 1.00000
  H2 H 0.84228 0.94526 0.84805 1.00000
  H3 H 0.38396 0.48701 0.84825 1.00000
  H4 H 0.10454 0.22433 0.14508 1.00000
  H5 H 0.47321 0.85552 0.49682 1.00000
  H6 H 0.56255 0.22454 0.14538 1.00000
  H7 H 0.84193 0.48723 0.84857 1.00000
  Ce1 Ce 0.36686 0.96224 0.81591 1.00000
  Ce2 Ce 0.57963 0.74926 0.17772 1.00000
  Mo1 Mo 0.97324 0.35577 0.99683 1.00000
Get direct link