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Pr2Ho12Tm5

Alexandria ALEX

Alex-ID: agm005663640 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Ho12Tm5
Alex-ID
agm005663640
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
599.50
ų
Cell a
11.1788
Å
Cell b
11.1788
Å
Cell c
6.1758
Å
α angle
66.14
°
β angle
66.14
°
γ angle
61.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ho12Tm5
Pr
2.00 · 10.5%
Ho
12.00 · 63.2%
Tm
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
0.1184
eV/atom
Corrected total energy
-84.6182
eV
Raw total energy
-84.6182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.4802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_43_spg12

Decomposition

PrHo8 Pr2Ho7 HoTm5

Computed at

2023-06-28 19:15:12.541124

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: agm005663640).

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 agm005663640
data_agm005663640
_cell_length_a     11.17880
_cell_length_b     11.17880
_cell_length_c     6.17579
_cell_angle_alpha  66.14477
_cell_angle_beta   66.14477
_cell_angle_gamma  61.72086
_cell_volume       599.49639
_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 0.71246 0.28754 0.00000 1.00000
  Pr2 Pr 0.28754 0.71246 0.00000 1.00000
  Ho1 Ho 0.10515 0.10515 0.80559 1.00000
  Ho2 Ho 0.03889 0.55483 0.19059 1.00000
  Ho3 Ho 0.55483 0.03889 0.19059 1.00000
  Ho4 Ho 0.13447 0.66049 0.58365 1.00000
  Ho5 Ho 0.66049 0.13447 0.58365 1.00000
  Ho6 Ho 0.57757 0.57757 0.20208 1.00000
  Ho7 Ho 0.42243 0.42243 0.79792 1.00000
  Ho8 Ho 0.86553 0.33951 0.41635 1.00000
  Ho9 Ho 0.33951 0.86553 0.41635 1.00000
  Ho10 Ho 0.96111 0.44517 0.80941 1.00000
  Ho11 Ho 0.44517 0.96111 0.80941 1.00000
  Ho12 Ho 0.89485 0.89485 0.19441 1.00000
  Tm1 Tm 0.32643 0.32643 0.45770 1.00000
  Tm2 Tm 0.21796 0.21796 0.12896 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.78204 0.78204 0.87104 1.00000
  Tm5 Tm 0.67357 0.67357 0.54230 1.00000
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