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PrHo4Tm7

Alexandria ALEX

Alex-ID: agm003670187 · Space group: C2/m (#12)

Basic Information

Formula
PrHo4Tm7
Alex-ID
agm003670187
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.89
ų
Cell a
5.8024
Å
Cell b
11.4168
Å
Cell c
6.6717
Å
α angle
82.98
°
β angle
64.22
°
γ angle
75.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHo4Tm7
Pr
1.00 · 8.3%
Ho
4.00 · 33.3%
Tm
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2928
eV/atom
Formation energy
0.2853
eV/atom
Corrected total energy
-50.9755
eV
Raw total energy
-50.9755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
20.8671
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Pr2Ho7 HoTm5 Pr

Computed at

2022-04-27 17:17:06.680549

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: agm003670187).

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 agm003670187
data_agm003670187
_cell_length_a     5.80243
_cell_length_b     11.41684
_cell_length_c     6.67168
_cell_angle_alpha  82.97566
_cell_angle_beta   64.22392
_cell_angle_gamma  75.27872
_cell_volume       384.89213
_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
  Ho1 Ho 0.63079 0.22569 0.51273 1.00000
  Ho2 Ho 0.36921 0.77431 0.48727 1.00000
  Ho3 Ho 0.75047 0.68300 0.81605 1.00000
  Ho4 Ho 0.24953 0.31700 0.18395 1.00000
  Tm1 Tm 0.78873 0.92260 0.49993 1.00000
  Tm2 Tm 0.21127 0.07740 0.50007 1.00000
  Tm3 Tm 0.05873 0.66865 0.21389 1.00000
  Tm4 Tm 0.94127 0.33135 0.78611 1.00000
  Tm5 Tm 0.36444 0.50423 0.76688 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.63556 0.49577 0.23312 1.00000
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