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Pr3Ho5Tm2

Alexandria ALEX

Alex-ID: agm005602095 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Pr3Ho5Tm2
Alex-ID
agm005602095
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
663.61
ų
Cell a
9.4028
Å
Cell b
9.3687
Å
Cell c
11.1462
Å
α angle
124.64
°
β angle
124.70
°
γ angle
69.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ho5Tm2
Pr
6.00 · 30.0%
Ho
10.00 · 50.0%
Tm
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1980
eV/atom
Formation energy
0.1943
eV/atom
Corrected total energy
-88.4898
eV
Raw total energy
-88.4898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
33.5858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Pr2Ho7 HoTm5 Pr

Computed at

2023-06-25 05:09:49.489238

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: agm005602095).

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 agm005602095
data_agm005602095
_cell_length_a     9.40283
_cell_length_b     9.36872
_cell_length_c     11.14624
_cell_angle_alpha  124.63578
_cell_angle_beta   124.70484
_cell_angle_gamma  69.44534
_cell_volume       663.61250
_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 0.23539 0.98539 0.97079 1.00000
  Pr2 Pr 0.76461 0.01460 0.02921 1.00000
  Pr3 Pr 0.73292 0.47622 0.25209 1.00000
  Pr4 Pr 0.26708 0.52378 0.74791 1.00000
  Pr5 Pr 0.01917 0.77587 0.25209 1.00000
  Pr6 Pr 0.98083 0.22413 0.74791 1.00000
  Ho1 Ho 0.27275 0.52275 0.04550 1.00000
  Ho2 Ho 0.72725 0.47725 0.95450 1.00000
  Ho3 Ho 0.02840 0.77840 0.55680 1.00000
  Ho4 Ho 0.53077 0.28076 0.56153 1.00000
  Ho5 Ho 0.97160 0.22160 0.44320 1.00000
  Ho6 Ho 0.46923 0.71924 0.43847 1.00000
  Ho7 Ho 0.84709 0.60120 0.71789 1.00000
  Ho8 Ho 0.15291 0.39880 0.28211 1.00000
  Ho9 Ho 0.37080 0.11669 0.71790 1.00000
  Ho10 Ho 0.62920 0.88331 0.28210 1.00000
  Tm1 Tm 0.76614 0.01074 0.72968 1.00000
  Tm2 Tm 0.23386 0.98926 0.27032 1.00000
  Tm3 Tm 0.46355 0.71895 0.72969 1.00000
  Tm4 Tm 0.53645 0.28105 0.27031 1.00000
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