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CsMoH6

Alexandria ALEX

Alex-ID: agm079210342 · Space group: P1 (#1)

Basic Information

Formula
CsMoH6
Alex-ID
agm079210342
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
95.83
ų
Cell a
3.1569
Å
Cell b
5.3300
Å
Cell c
5.7232
Å
α angle
90.15
°
β angle
90.35
°
γ angle
95.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMoH6
Cs
1.00 · 12.5%
Mo
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
-0.0144
eV/atom
Corrected total energy
-31.2414
eV
Raw total energy
-31.2414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0387
eV
DOS at Fermi level
1.9602
Total magnetisation
1.0075
μB

Additional Information

Prototype ID

ABC6_1177_spg12

Decomposition

CsH10 MoH Cs3MoH8

Computed at

2025-06-26 09:33:23

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: agm079210342).

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 agm079210342
data_agm079210342
_cell_length_a     3.15694
_cell_length_b     5.33004
_cell_length_c     5.72318
_cell_angle_alpha  90.14719
_cell_angle_beta   90.34646
_cell_angle_gamma  95.63213
_cell_volume       95.83440
_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
  Cs1 Cs 0.17006 0.85397 0.96670 1.00000
  Mo1 Mo 0.58536 0.34929 0.46863 1.00000
  H1 H 0.60928 0.49207 0.19817 1.00000
  H2 H 0.54062 0.02588 0.46457 1.00000
  H3 H 0.61045 0.47652 0.74673 1.00000
  H4 H 0.05891 0.24894 0.30166 1.00000
  H5 H 0.11436 0.56124 0.47355 1.00000
  H6 H 0.06096 0.24208 0.62999 1.00000
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