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Pr4Ho3Th2

Alexandria ALEX

Alex-ID: agm005652741 · Space group: C2/c (#15)

Basic Information

Formula
Pr4Ho3Th2
Alex-ID
agm005652741
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
602.71
ų
Cell a
6.2208
Å
Cell b
10.1372
Å
Cell c
10.1372
Å
α angle
72.16
°
β angle
83.60
°
γ angle
83.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Ho3Th2
Pr
8.00 · 44.4%
Ho
6.00 · 33.3%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1307
eV/atom
Formation energy
0.1220
eV/atom
Corrected total energy
-93.2362
eV
Raw total energy
-93.2362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
28.6081
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

Ho2Th HoTh Pr

Computed at

2023-06-28 01:00:28.700207

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: agm005652741).

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 agm005652741
data_agm005652741
_cell_length_a     6.22085
_cell_length_b     10.13717
_cell_length_c     10.13717
_cell_angle_alpha  72.15954
_cell_angle_beta   83.60023
_cell_angle_gamma  83.60023
_cell_volume       602.71217
_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
  Pr1 Pr 0.51686 0.08517 0.81167 1.00000
  Pr2 Pr 0.98314 0.18833 0.91483 1.00000
  Pr3 Pr 0.48314 0.91483 0.18833 1.00000
  Pr4 Pr 0.01686 0.81167 0.08517 1.00000
  Pr5 Pr 0.65148 0.84532 0.58687 1.00000
  Pr6 Pr 0.84852 0.41313 0.15468 1.00000
  Pr7 Pr 0.34852 0.15468 0.41313 1.00000
  Pr8 Pr 0.15148 0.58687 0.84532 1.00000
  Ho1 Ho 0.07999 0.94485 0.71449 1.00000
  Ho2 Ho 0.42001 0.28551 0.05515 1.00000
  Ho3 Ho 0.92001 0.05515 0.28551 1.00000
  Ho4 Ho 0.57999 0.71449 0.94485 1.00000
  Ho5 Ho 0.25000 0.39233 0.60767 1.00000
  Ho6 Ho 0.75000 0.60767 0.39233 1.00000
  Th1 Th 0.18975 0.74471 0.47024 1.00000
  Th2 Th 0.31025 0.52976 0.25529 1.00000
  Th3 Th 0.81025 0.25529 0.52976 1.00000
  Th4 Th 0.68975 0.47024 0.74471 1.00000
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