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Pr4Ho7Tm

Alexandria ALEX

Alex-ID: agm003670190 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Ho7Tm
Alex-ID
agm003670190
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.77
ų
Cell a
5.9047
Å
Cell b
11.8793
Å
Cell c
6.6901
Å
α angle
84.95
°
β angle
63.81
°
γ angle
75.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Ho7Tm
Pr
4.00 · 33.3%
Ho
7.00 · 58.3%
Tm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2897
eV/atom
Formation energy
0.2870
eV/atom
Corrected total energy
-52.2131
eV
Raw total energy
-52.2131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
19.6485
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Pr2Ho7 HoTm5 Pr

Computed at

2022-04-20 13:14:47.017532

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: agm003670190).

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 agm003670190
data_agm003670190
_cell_length_a     5.90468
_cell_length_b     11.87934
_cell_length_c     6.69013
_cell_angle_alpha  84.95164
_cell_angle_beta   63.81327
_cell_angle_gamma  75.60961
_cell_volume       407.76597
_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 0.64152 0.22439 0.49258 1.00000
  Pr2 Pr 0.35848 0.77561 0.50742 1.00000
  Pr3 Pr 0.70152 0.70836 0.88860 1.00000
  Pr4 Pr 0.29848 0.29164 0.11140 1.00000
  Ho1 Ho 0.79297 0.91732 0.49673 1.00000
  Ho2 Ho 0.20703 0.08268 0.50327 1.00000
  Ho3 Ho 0.03411 0.63202 0.29976 1.00000
  Ho4 Ho 0.96589 0.36798 0.70024 1.00000
  Ho5 Ho 0.35470 0.51270 0.77790 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Ho7 Ho 0.64530 0.48730 0.22210 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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