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PmHo3Co2

Alexandria ALEX

Alex-ID: agm005816396 · Space group: C2/m (#12)

Basic Information

Formula
PmHo3Co2
Alex-ID
agm005816396
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.60
ų
Cell a
3.7410
Å
Cell b
8.4352
Å
Cell c
9.9380
Å
α angle
78.92
°
β angle
79.15
°
γ angle
77.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo3Co2
Pm
2.00 · 16.7%
Ho
6.00 · 50.0%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.1311
eV/atom
Corrected total energy
-67.0405
eV
Raw total energy
-67.0405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
15.2240
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_1487_spg12

Decomposition

Pm3Co Ho5Co2 HoCo

Computed at

2023-08-17 09:09:16.850841

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: agm005816396).

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 agm005816396
data_agm005816396
_cell_length_a     3.74101
_cell_length_b     8.43522
_cell_length_c     9.93797
_cell_angle_alpha  78.92224
_cell_angle_beta   79.15121
_cell_angle_gamma  77.18821
_cell_volume       296.60452
_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 0.84393 0.56735 0.74479 1.00000
  Pm2 Pm 0.15607 0.43265 0.25521 1.00000
  Ho1 Ho 0.15806 0.93264 0.75124 1.00000
  Ho2 Ho 0.84194 0.06736 0.24876 1.00000
  Ho3 Ho 0.41585 0.22197 0.94633 1.00000
  Ho4 Ho 0.58415 0.77803 0.05367 1.00000
  Ho5 Ho 0.58554 0.26642 0.56250 1.00000
  Ho6 Ho 0.41446 0.73358 0.43750 1.00000
  Co1 Co 0.23565 0.57865 0.95005 1.00000
  Co2 Co 0.76435 0.42135 0.04995 1.00000
  Co3 Co 0.76664 0.91987 0.54685 1.00000
  Co4 Co 0.23336 0.08013 0.45315 1.00000
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