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Pm12Pr5Tm

Alexandria ALEX

Alex-ID: agm068063159 · Space group: C2/m (#12)

Basic Information

Formula
Pm12Pr5Tm
Alex-ID
agm068063159
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
623.23
ų
Cell a
6.3561
Å
Cell b
6.3561
Å
Cell c
17.9364
Å
α angle
86.59
°
β angle
93.41
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Pr5Tm
Pm
12.00 · 66.7%
Pr
5.00 · 27.8%
Tm
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
0.0059
eV/atom
Corrected total energy
-85.2932
eV
Raw total energy
-85.2932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
21.2418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

Pm Pm2Pr PmTm2

Computed at

2025-03-02 02:07:26

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: agm068063159).

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 agm068063159
data_agm068063159
_cell_length_a     6.35612
_cell_length_b     6.35612
_cell_length_c     17.93639
_cell_angle_alpha  86.58754
_cell_angle_beta   93.41246
_cell_angle_gamma  60.02253
_cell_volume       623.23368
_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 0.77633 0.22367 0.33241 1.00000
  Pm2 Pm 0.22367 0.77633 0.66759 1.00000
  Pm3 Pm 0.61342 0.38658 0.83351 1.00000
  Pm4 Pm 0.38658 0.61342 0.16649 1.00000
  Pm5 Pm 0.94439 0.72404 0.83350 1.00000
  Pm6 Pm 0.72404 0.94439 0.16650 1.00000
  Pm7 Pm 0.27596 0.05561 0.83350 1.00000
  Pm8 Pm 0.05561 0.27596 0.16650 1.00000
  Pm9 Pm 0.88970 0.44414 0.66753 1.00000
  Pm10 Pm 0.55586 0.11030 0.66753 1.00000
  Pm11 Pm 0.44414 0.88970 0.33247 1.00000
  Pm12 Pm 0.11030 0.55586 0.33247 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.83333 0.83333 0.50000 1.00000
  Pr3 Pr 0.16667 0.16667 0.50000 1.00000
  Pr4 Pr 0.33344 0.33344 0.00000 1.00000
  Pr5 Pr 0.66656 0.66656 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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