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PmCoH4

Alexandria ALEX

Alex-ID: agm003746906 · Space group: Cmcm (#63)

Basic Information

Formula
PmCoH4
Alex-ID
agm003746906
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
106.78
ų
Cell a
4.6000
Å
Cell b
6.4597
Å
Cell c
5.5984
Å
α angle
106.49
°
β angle
89.99
°
γ angle
135.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCoH4
Pm
2.00 · 16.7%
Co
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-0.4340
eV/atom
Corrected total energy
-54.8747
eV
Raw total energy
-54.8747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
1.1182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1702_spg63

Decomposition

PmCoH4

Computed at

2022-04-21 20:18:49.930400

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: agm003746906).

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 agm003746906
data_agm003746906
_cell_length_a     4.59998
_cell_length_b     6.45966
_cell_length_c     5.59838
_cell_angle_alpha  106.49304
_cell_angle_beta   89.99195
_cell_angle_gamma  135.42777
_cell_volume       106.77571
_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
  Pm1 Pm 0.38779 0.63783 0.27585 1.00000
  Pm2 Pm 0.61221 0.36217 0.72415 1.00000
  Co1 Co 0.31412 0.06413 0.12722 1.00000
  Co2 Co 0.68588 0.93587 0.87278 1.00000
  H1 H 0.86635 0.11616 0.67925 1.00000
  H2 H 0.00087 0.91416 0.82859 1.00000
  H3 H 0.31262 0.56260 0.67863 1.00000
  H4 H 0.32763 0.91428 0.82849 1.00000
  H5 H 0.67237 0.08572 0.17151 1.00000
  H6 H 0.68738 0.43740 0.32137 1.00000
  H7 H 0.99913 0.08584 0.17141 1.00000
  H8 H 0.13365 0.88384 0.32075 1.00000
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