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PrHo2ThSc4

Alexandria ALEX

Alex-ID: agm004863333 · Space group: P4/mmm (#123)

Basic Information

Formula
PrHo2ThSc4
Alex-ID
agm004863333
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
226.58
ų
Cell a
5.0032
Å
Cell b
5.0135
Å
Cell c
10.3291
Å
α angle
60.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo2ThSc4
Pr
1.00 · 12.5%
Ho
2.00 · 25.0%
Th
1.00 · 12.5%
Sc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
0.0439
eV/atom
Corrected total energy
-46.3384
eV
Raw total energy
-46.3384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

Ho2Th Pr Sc

Computed at

2022-07-19 22:12:09.546375

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: agm004863333).

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 agm004863333
data_agm004863333
_cell_length_a     5.00321
_cell_length_b     5.01350
_cell_length_c     10.32906
_cell_angle_alpha  60.98959
_cell_angle_beta   90.00061
_cell_angle_gamma  90.00125
_cell_volume       226.58213
_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 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.00000 0.00000 1.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.99998 0.75477 0.74542 1.00000
  Sc2 Sc 0.00002 0.24523 0.25458 1.00000
  Sc3 Sc 0.49996 0.74564 0.25432 1.00000
  Sc4 Sc 0.50003 0.25436 0.74567 1.00000
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