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Pm5Ho2Th3

Alexandria ALEX

Alex-ID: agm005604044 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Ho2Th3
Alex-ID
agm005604044
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.31
ų
Cell a
5.0794
Å
Cell b
6.2443
Å
Cell c
13.0006
Å
α angle
61.26
°
β angle
78.73
°
γ angle
66.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Ho2Th3
Pm
5.00 · 50.0%
Ho
2.00 · 20.0%
Th
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
0.0483
eV/atom
Corrected total energy
-54.6944
eV
Raw total energy
-54.6944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_182_spg12

Decomposition

HoTh Pm Th

Computed at

2023-06-25 01:54:02.264665

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: agm005604044).

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 agm005604044
data_agm005604044
_cell_length_a     5.07935
_cell_length_b     6.24434
_cell_length_c     13.00064
_cell_angle_alpha  61.26469
_cell_angle_beta   78.73481
_cell_angle_gamma  66.00125
_cell_volume       330.30820
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.19888 0.00283 0.59941 1.00000
  Pm3 Pm 0.80112 0.99717 0.40059 1.00000
  Pm4 Pm 0.69858 0.50031 0.10253 1.00000
  Pm5 Pm 0.30142 0.49969 0.89747 1.00000
  Ho1 Ho 0.40234 0.99015 0.20517 1.00000
  Ho2 Ho 0.59766 0.00985 0.79483 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.09804 0.50259 0.30132 1.00000
  Th3 Th 0.90196 0.49741 0.69868 1.00000
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