Navigation

HEAS Data Platform · Materials Science Database

Pm2Ho12Th5

Alexandria ALEX

Alex-ID: agm005687771 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Ho12Th5
Alex-ID
agm005687771
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
623.66
ų
Cell a
6.9733
Å
Cell b
11.4837
Å
Cell c
8.6352
Å
α angle
72.11
°
β angle
90.00
°
γ angle
107.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ho12Th5
Pm
2.00 · 10.5%
Ho
12.00 · 63.2%
Th
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1741
eV/atom
Formation energy
0.1618
eV/atom
Corrected total energy
-98.4806
eV
Raw total energy
-98.4806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
29.7276
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

Pm3Ho5 Ho2Th HoTh

Computed at

2023-06-27 17:39:38.680071

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: agm005687771).

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 agm005687771
data_agm005687771
_cell_length_a     6.97333
_cell_length_b     11.48368
_cell_length_c     8.63517
_cell_angle_alpha  72.10663
_cell_angle_beta   89.99999
_cell_angle_gamma  107.67509
_cell_volume       623.66026
_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 0.74641 1.00000 0.00000 1.00000
  Pm2 Pm 0.25359 0.00000 1.00000 1.00000
  Ho1 Ho 0.84938 0.69876 0.08039 1.00000
  Ho2 Ho 0.05147 0.59904 0.78970 1.00000
  Ho3 Ho 0.54757 0.59904 0.78970 1.00000
  Ho4 Ho 0.14891 0.78240 0.38133 1.00000
  Ho5 Ho 0.63349 0.78240 0.38133 1.00000
  Ho6 Ho 0.45273 0.90545 0.68955 1.00000
  Ho7 Ho 0.54727 0.09455 0.31045 1.00000
  Ho8 Ho 0.85109 0.21760 0.61867 1.00000
  Ho9 Ho 0.36651 0.21760 0.61867 1.00000
  Ho10 Ho 0.94853 0.40096 0.21030 1.00000
  Ho11 Ho 0.45243 0.40096 0.21030 1.00000
  Ho12 Ho 0.15062 0.30124 0.91961 1.00000
  Th1 Th 0.24839 0.49679 0.50634 1.00000
  Th2 Th 0.34707 0.69414 0.09269 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Th4 Th 0.65293 0.30586 0.90731 1.00000
  Th5 Th 0.75161 0.50321 0.49366 1.00000
Get direct link