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Pr11Ho9Th4

Alexandria ALEX

Alex-ID: agm005752086 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pr11Ho9Th4
Alex-ID
agm005752086
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
824.81
ų
Cell a
3.7117
Å
Cell b
15.5392
Å
Cell c
15.5392
Å
α angle
113.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr11Ho9Th4
Pr
11.00 · 45.8%
Ho
9.00 · 37.5%
Th
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1266
eV/atom
Formation energy
0.1193
eV/atom
Corrected total energy
-120.6572
eV
Raw total energy
-120.6572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
34.1979
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

Pr2Ho7 Ho2Th Pr

Computed at

2023-07-11 06:14:58.973154

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: agm005752086).

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 agm005752086
data_agm005752086
_cell_length_a     3.71170
_cell_length_b     15.53924
_cell_length_c     15.53924
_cell_angle_alpha  113.03274
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       824.80759
_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 0.00000 0.59242 0.95516 1.00000
  Pr2 Pr 0.00000 0.40758 0.04484 1.00000
  Pr3 Pr 0.00000 0.95516 0.59242 1.00000
  Pr4 Pr 0.00000 0.04484 0.40758 1.00000
  Pr5 Pr 0.00000 0.63150 0.36850 1.00000
  Pr6 Pr 0.00000 0.36850 0.63150 1.00000
  Pr7 Pr 0.00000 0.84139 0.15861 1.00000
  Pr8 Pr 0.00000 0.15861 0.84139 1.00000
  Pr9 Pr 0.00000 0.00000 0.00000 1.00000
  Pr10 Pr 0.00000 0.70682 0.70682 1.00000
  Pr11 Pr 0.00000 0.29318 0.29318 1.00000
  Ho1 Ho 0.50000 0.63385 0.16408 1.00000
  Ho2 Ho 0.50000 0.36615 0.83592 1.00000
  Ho3 Ho 0.50000 0.16408 0.63385 1.00000
  Ho4 Ho 0.50000 0.83592 0.36615 1.00000
  Ho5 Ho 0.50000 0.78855 0.93368 1.00000
  Ho6 Ho 0.50000 0.21145 0.06632 1.00000
  Ho7 Ho 0.50000 0.93368 0.78855 1.00000
  Ho8 Ho 0.50000 0.06632 0.21145 1.00000
  Ho9 Ho 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.55537 0.75972 1.00000
  Th2 Th 0.50000 0.44463 0.24028 1.00000
  Th3 Th 0.50000 0.75972 0.55537 1.00000
  Th4 Th 0.50000 0.24028 0.44463 1.00000
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