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PmHo2Th3

Alexandria ALEX

Alex-ID: agm005679198 · Space group: C2/c (#15)

Basic Information

Formula
PmHo2Th3
Alex-ID
agm005679198
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
386.74
ų
Cell a
6.2034
Å
Cell b
7.1239
Å
Cell c
9.4486
Å
α angle
112.15
°
β angle
90.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo2Th3
Pm
2.00 · 16.7%
Ho
4.00 · 33.3%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
0.0502
eV/atom
Corrected total energy
-71.7470
eV
Raw total energy
-71.7470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
17.9809
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_845_spg15

Decomposition

HoTh Pm Th

Computed at

2023-08-24 06:21:48.504042

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: agm005679198).

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 agm005679198
data_agm005679198
_cell_length_a     6.20335
_cell_length_b     7.12387
_cell_length_c     9.44858
_cell_angle_alpha  112.14680
_cell_angle_beta   90.05694
_cell_angle_gamma  90.00000
_cell_volume       386.74360
_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 0.75000 0.86902 0.00000 1.00000
  Pm2 Pm 0.25000 0.13098 1.00000 1.00000
  Ho1 Ho 0.58346 0.95732 0.66174 1.00000
  Ho2 Ho 0.08346 0.70441 0.66174 1.00000
  Ho3 Ho 0.91654 0.29559 0.33826 1.00000
  Ho4 Ho 0.41654 0.04268 0.33826 1.00000
  Th1 Th 0.25000 0.62004 0.00000 1.00000
  Th2 Th 0.75000 0.37996 1.00000 1.00000
  Th3 Th 0.91879 0.78646 0.33264 1.00000
  Th4 Th 0.58121 0.45383 0.66736 1.00000
  Th5 Th 0.41879 0.54617 0.33264 1.00000
  Th6 Th 0.08121 0.21354 0.66736 1.00000
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