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PmCo2H7

Alexandria ALEX

Alex-ID: agm006207263 · Space group: Pm (#6)

Basic Information

Formula
PmCo2H7
Alex-ID
agm006207263
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
73.53
ų
Cell a
4.5558
Å
Cell b
3.5131
Å
Cell c
8.1272
Å
α angle
117.23
°
β angle
69.29
°
γ angle
140.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmCo2H7
H
7.00 · 70.0%
Co
2.00 · 20.0%
Pm
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3052
eV/atom
Formation energy
-0.0600
eV/atom
Corrected total energy
-42.2759
eV
Raw total energy
-42.2759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
3.5943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_771_spg2

Decomposition

PmCoH6 CoH

Computed at

2023-12-18 02:50:43

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: agm006207263).

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 agm006207263
data_agm006207263
_cell_length_a     4.55576
_cell_length_b     3.51312
_cell_length_c     8.12723
_cell_angle_alpha  117.22967
_cell_angle_beta   69.29274
_cell_angle_gamma  140.52304
_cell_volume       73.53346
_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 0.97248 0.43179 0.39258 1.00000
  H2 H 0.97384 0.24653 0.57674 1.00000
  H3 H 0.47381 0.51891 0.72713 1.00000
  H4 H 0.97290 0.02004 0.19197 1.00000
  H5 H 0.47333 0.09093 0.51198 1.00000
  H6 H 0.47295 0.13678 0.27139 1.00000
  H7 H 0.97355 0.61744 0.80308 1.00000
  Co1 Co 0.47365 0.97187 0.68706 1.00000
  Co2 Co 0.47258 0.70188 0.30904 1.00000
  Pm1 Pm 0.97330 0.32124 0.99719 1.00000
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