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Pr4Ho3Tm8

Alexandria ALEX

Alex-ID: agm005706962 · Space group: R-3m (#166)

Basic Information

Formula
Pr4Ho3Tm8
Alex-ID
agm005706962
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
489.06
ų
Cell a
6.9224
Å
Cell b
6.9224
Å
Cell c
12.4440
Å
α angle
73.85
°
β angle
73.85
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Ho3Tm8
Pr
4.00 · 26.7%
Ho
3.00 · 20.0%
Tm
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1265
eV/atom
Formation energy
0.1199
eV/atom
Corrected total energy
-66.8447
eV
Raw total energy
-66.8447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5653
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Pr2Ho7 HoTm5 Pr

Computed at

2023-06-29 18:40:11.389911

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: agm005706962).

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 agm005706962
data_agm005706962
_cell_length_a     6.92242
_cell_length_b     6.92242
_cell_length_c     12.44404
_cell_angle_alpha  73.85029
_cell_angle_beta   73.85029
_cell_angle_gamma  59.99997
_cell_volume       489.06485
_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 0.00000 0.00000 1.00000
  Pr2 Pr 0.33653 0.33653 0.99039 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.66347 0.66347 0.00961 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.24425 0.24425 0.26726 1.00000
  Tm2 Tm 0.24652 0.74962 0.25424 1.00000
  Tm3 Tm 0.74962 0.74962 0.25424 1.00000
  Tm4 Tm 0.74962 0.24652 0.25424 1.00000
  Tm5 Tm 0.75575 0.75575 0.73274 1.00000
  Tm6 Tm 0.75348 0.25038 0.74576 1.00000
  Tm7 Tm 0.25038 0.25038 0.74576 1.00000
  Tm8 Tm 0.25038 0.75348 0.74576 1.00000
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