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Pm3Ho5Mo

Alexandria ALEX

Alex-ID: agm072298541 · Space group: C2 (#5)

Basic Information

Formula
Pm3Ho5Mo
Alex-ID
agm072298541
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
278.20
ų
Cell a
6.2124
Å
Cell b
6.2128
Å
Cell c
8.4625
Å
α angle
103.69
°
β angle
104.12
°
γ angle
110.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ho5Mo
Pm
3.00 · 33.3%
Ho
5.00 · 55.6%
Mo
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1852
eV/atom
Formation energy
0.1806
eV/atom
Corrected total energy
-46.3502
eV
Raw total energy
-46.3502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0505
eV
DOS at Fermi level
10.8126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1178_spg5

Decomposition

Pm3Ho5 Mo

Computed at

2024-09-24 14:39:14.354539

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: agm072298541).

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 agm072298541
data_agm072298541
_cell_length_a     6.21238
_cell_length_b     6.21277
_cell_length_c     8.46253
_cell_angle_alpha  103.69463
_cell_angle_beta   104.12486
_cell_angle_gamma  110.18451
_cell_volume       278.19787
_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 0.45113 0.95117 0.49982 1.00000
  Pm2 Pm 0.16282 0.60846 0.99683 1.00000
  Pm3 Pm 0.61158 0.16605 0.00310 1.00000
  Ho1 Ho 0.94881 0.44864 0.49996 1.00000
  Ho2 Ho 0.35324 0.35897 0.31377 1.00000
  Ho3 Ho 0.57862 0.57918 0.75467 1.00000
  Ho4 Ho 0.82456 0.82405 0.24544 1.00000
  Ho5 Ho 0.04507 0.03925 0.68631 1.00000
  Mo1 Mo 0.02421 0.02427 0.00012 1.00000
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