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Co5MoH11

Alexandria ALEX

Alex-ID: agm006579504 · Space group: P1 (#1)

Basic Information

Formula
Co5MoH11
Alex-ID
agm006579504
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
105.46
ų
Cell a
4.0655
Å
Cell b
5.0675
Å
Cell c
5.3086
Å
α angle
105.31
°
β angle
89.14
°
γ angle
89.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co5MoH11
Co
5.00 · 29.4%
Mo
1.00 · 5.9%
H
11.00 · 64.7%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
0.0457
eV/atom
Corrected total energy
-81.3109
eV
Raw total energy
-81.3109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
8.5514
Total magnetisation
4.1756
μB

Additional Information

Prototype ID

AB5C11_178_spg1

Decomposition

Mo2H3 H2 CoH

Computed at

2024-02-26 10:34:09

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: agm006579504).

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 agm006579504
data_agm006579504
_cell_length_a     4.06546
_cell_length_b     5.06750
_cell_length_c     5.30860
_cell_angle_alpha  105.30996
_cell_angle_beta   89.14427
_cell_angle_gamma  89.51456
_cell_volume       105.46439
_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
  Co1 Co 0.41523 0.62366 0.39319 1.00000
  Co2 Co 0.48033 0.09028 0.75699 1.00000
  Co3 Co 0.46513 0.61539 0.88789 1.00000
  Co4 Co 0.43813 0.08323 0.25538 1.00000
  Co5 Co 0.96893 0.34945 0.57873 1.00000
  Mo1 Mo 0.95680 0.35538 0.07101 1.00000
  H1 H 0.67937 0.35775 0.36208 1.00000
  H2 H 0.37609 0.34553 0.61136 1.00000
  H3 H 0.28393 0.79913 0.69541 1.00000
  H4 H 0.62457 0.91036 0.45374 1.00000
  H5 H 0.65586 0.93625 0.97740 1.00000
  H6 H 0.24480 0.76439 0.16328 1.00000
  H7 H 0.44704 0.35052 0.03944 1.00000
  H8 H 0.92525 0.10278 0.73576 1.00000
  H9 H 0.01218 0.60537 0.41769 1.00000
  H10 H 0.03659 0.10133 0.28207 1.00000
  H11 H 0.88476 0.59947 0.85534 1.00000
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