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Pr3Ho2Tm3

Alexandria ALEX

Alex-ID: agm005573552 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Ho2Tm3
Alex-ID
agm005573552
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.72
ų
Cell a
5.7036
Å
Cell b
6.0217
Å
Cell c
8.6617
Å
α angle
108.98
°
β angle
109.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ho2Tm3
Pr
3.00 · 37.5%
Ho
2.00 · 25.0%
Tm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
0.0910
eV/atom
Corrected total energy
-36.1953
eV
Raw total energy
-36.1953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
13.1064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_118_spg71

Decomposition

Pr2Ho7 HoTm5 Pr

Computed at

2023-06-06 03:47:31.921067

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: agm005573552).

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 agm005573552
data_agm005573552
_cell_length_a     5.70358
_cell_length_b     6.02170
_cell_length_c     8.66170
_cell_angle_alpha  108.97535
_cell_angle_beta   109.22273
_cell_angle_gamma  90.00000
_cell_volume       263.72126
_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 0.36425 0.79943 0.72850 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.63575 0.20057 0.27150 1.00000
  Ho1 Ho 0.75012 0.81924 0.50025 1.00000
  Ho2 Ho 0.24988 0.18076 0.49975 1.00000
  Tm1 Tm 0.86710 0.41835 0.73421 1.00000
  Tm2 Tm 0.13290 0.58165 0.26579 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
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