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Pr4Tm12Se

Alexandria ALEX

Alex-ID: agm099490441 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pr4Tm12Se
Alex-ID
agm099490441
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
538.09
ų
Cell a
10.0979
Å
Cell b
10.0979
Å
Cell c
5.2771
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Tm12Se
Pr
4.00 · 23.5%
Tm
12.00 · 70.6%
Se
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-0.1165
eV/atom
Corrected total energy
-78.2652
eV
Raw total energy
-78.2652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
25.2285
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

PrTm15 PrTm2 PrSe

Computed at

2025-04-21 07:38:03

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: agm099490441).

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 agm099490441
data_agm099490441
_cell_length_a     10.09786
_cell_length_b     10.09786
_cell_length_c     5.27710
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       538.08891
_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 0.74098 0.74098 0.00000 1.00000
  Pr2 Pr 0.25902 0.74098 0.00000 1.00000
  Pr3 Pr 0.74098 0.25902 0.00000 1.00000
  Pr4 Pr 0.25902 0.25902 0.00000 1.00000
  Tm1 Tm 0.00000 0.72556 0.50000 1.00000
  Tm2 Tm 0.50000 0.74550 0.50000 1.00000
  Tm3 Tm 0.00000 0.27444 0.50000 1.00000
  Tm4 Tm 0.50000 0.25450 0.50000 1.00000
  Tm5 Tm 0.72556 0.00000 0.50000 1.00000
  Tm6 Tm 0.27444 0.00000 0.50000 1.00000
  Tm7 Tm 0.74550 0.50000 0.50000 1.00000
  Tm8 Tm 0.25450 0.50000 0.50000 1.00000
  Tm9 Tm 0.00000 0.00000 0.00000 1.00000
  Tm10 Tm 0.50000 0.00000 0.00000 1.00000
  Tm11 Tm 0.00000 0.50000 0.00000 1.00000
  Tm12 Tm 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
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