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La(Pm2Tm5)2

Alexandria ALEX

Alex-ID: agm006002902 · Space group: I4/m (#87)

Basic Information

Formula
La(Pm2Tm5)2
Alex-ID
agm006002902
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
511.44
ų
Cell a
10.6535
Å
Cell b
8.7396
Å
Cell c
8.7396
Å
α angle
68.19
°
β angle
52.45
°
γ angle
52.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Pm2Tm5)2
La
1.00 · 6.7%
Pm
4.00 · 26.7%
Tm
10.00 · 66.7%

Energy & Stability

Energy above hull
0.4713
eV/atom
Formation energy
0.4634
eV/atom
Corrected total energy
-61.6933
eV
Raw total energy
-61.6933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_63_spg87

Decomposition

PmTm2 LaTm2

Computed at

2023-08-08 09:20:15.676848

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: agm006002902).

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 agm006002902
data_agm006002902
_cell_length_a     10.65347
_cell_length_b     8.73962
_cell_length_c     8.73962
_cell_angle_alpha  68.19301
_cell_angle_beta   52.44719
_cell_angle_gamma  52.44718
_cell_volume       511.44045
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.54934 0.66633 0.23499 1.00000
  Pm2 Pm 0.78433 0.76501 0.66633 1.00000
  Pm3 Pm 0.21567 0.23499 0.33367 1.00000
  Pm4 Pm 0.45066 0.33367 0.76501 1.00000
  Tm1 Tm 0.25000 0.50000 0.50000 1.00000
  Tm2 Tm 0.70674 0.33901 0.90809 1.00000
  Tm3 Tm 0.95425 0.09191 0.33901 1.00000
  Tm4 Tm 0.38516 0.90809 0.66099 1.00000
  Tm5 Tm 0.95385 0.66099 0.09191 1.00000
  Tm6 Tm 0.29326 0.66099 0.09191 1.00000
  Tm7 Tm 0.75000 0.50000 0.50000 1.00000
  Tm8 Tm 0.04615 0.33901 0.90809 1.00000
  Tm9 Tm 0.61484 0.09191 0.33901 1.00000
  Tm10 Tm 0.04575 0.90809 0.66099 1.00000
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