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Pm4Pr3Tm5

Alexandria ALEX

Alex-ID: agm003383554 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Pr3Tm5
Alex-ID
agm003383554
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.76
ų
Cell a
5.9888
Å
Cell b
8.5768
Å
Cell c
9.7226
Å
α angle
105.30
°
β angle
72.06
°
γ angle
69.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Pr3Tm5
Pm
4.00 · 33.3%
Pr
3.00 · 25.0%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2306
eV/atom
Formation energy
0.2250
eV/atom
Corrected total energy
-53.0120
eV
Raw total energy
-53.0120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
18.5987
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

A3B4C5_46_spg12

Decomposition

Pm2Pr Pr PmTm2

Computed at

2022-02-12 06:38:44.482548

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: agm003383554).

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 agm003383554
data_agm003383554
_cell_length_a     5.98882
_cell_length_b     8.57680
_cell_length_c     9.72261
_cell_angle_alpha  105.29827
_cell_angle_beta   72.06221
_cell_angle_gamma  69.56596
_cell_volume       404.76136
_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
  Pm1 Pm 0.86228 0.22280 0.05265 1.00000
  Pm2 Pm 0.17421 0.03473 0.61684 1.00000
  Pm3 Pm 0.82579 0.96527 0.38316 1.00000
  Pm4 Pm 0.13772 0.77720 0.94735 1.00000
  Pr1 Pr 0.52594 0.68633 0.26179 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.47406 0.31367 0.73821 1.00000
  Tm1 Tm 0.62684 0.94316 0.80315 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.21252 0.45793 0.11702 1.00000
  Tm4 Tm 0.78748 0.54207 0.88298 1.00000
  Tm5 Tm 0.37316 0.05684 0.19685 1.00000
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