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Pr4Ho5Tm2

Alexandria ALEX

Alex-ID: agm005638751 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Ho5Tm2
Alex-ID
agm005638751
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.01
ų
Cell a
5.6516
Å
Cell b
6.6727
Å
Cell c
9.9820
Å
α angle
90.62
°
β angle
106.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Ho5Tm2
Pr
4.00 · 36.4%
Ho
5.00 · 45.5%
Tm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
0.1115
eV/atom
Corrected total energy
-49.7453
eV
Raw total energy
-49.7453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_218_spg12

Decomposition

Pr2Ho7 HoTm5 Pr

Computed at

2023-06-22 10:39:54.559255

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: agm005638751).

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 agm005638751
data_agm005638751
_cell_length_a     5.65157
_cell_length_b     6.67267
_cell_length_c     9.98199
_cell_angle_alpha  90.61847
_cell_angle_beta   106.44467
_cell_angle_gamma  89.99993
_cell_volume       361.01021
_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 0.30689 0.92921 0.61377 1.00000
  Pr2 Pr 0.97989 0.71137 0.95977 1.00000
  Pr3 Pr 0.69311 0.07079 0.38623 1.00000
  Pr4 Pr 0.02011 0.28863 0.04023 1.00000
  Ho1 Ho 0.79109 0.59758 0.58217 1.00000
  Ho2 Ho 0.20891 0.40242 0.41783 1.00000
  Ho3 Ho 0.86984 0.11342 0.73967 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.13016 0.88658 0.26033 1.00000
  Tm1 Tm 0.40208 0.44424 0.80416 1.00000
  Tm2 Tm 0.59792 0.55576 0.19584 1.00000
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