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La2Pm5Tm12

Alexandria ALEX

Alex-ID: agm005659424 · Space group: P-1 (#2)

Basic Information

Formula
La2Pm5Tm12
Alex-ID
agm005659424
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
614.97
ų
Cell a
6.6495
Å
Cell b
11.8351
Å
Cell c
13.0796
Å
α angle
139.20
°
β angle
92.21
°
γ angle
103.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm5Tm12
La
2.00 · 10.5%
Pm
5.00 · 26.3%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
0.0815
eV/atom
Corrected total energy
-85.7183
eV
Raw total energy
-85.7183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.1974
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B5C12_418_spg2

Decomposition

PmTm2 LaPm LaTm2

Computed at

2023-06-26 00:23:02.459899

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: agm005659424).

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 agm005659424
data_agm005659424
_cell_length_a     6.64949
_cell_length_b     11.83511
_cell_length_c     13.07958
_cell_angle_alpha  139.20469
_cell_angle_beta   92.21399
_cell_angle_gamma  103.53290
_cell_volume       614.96732
_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 0.68463 0.08821 0.95896 1.00000
  La2 La 0.31537 0.91179 0.04104 1.00000
  Pm1 Pm 0.27879 0.56649 0.57249 1.00000
  Pm2 Pm 0.42805 0.82677 0.29232 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.57195 0.17323 0.70768 1.00000
  Pm5 Pm 0.72121 0.43351 0.42751 1.00000
  Tm1 Tm 0.93617 0.65825 0.03734 1.00000
  Tm2 Tm 0.38952 0.52313 0.89294 1.00000
  Tm3 Tm 0.74833 0.71073 0.82637 1.00000
  Tm4 Tm 0.06481 0.62314 0.36200 1.00000
  Tm5 Tm 0.61568 0.76352 0.50810 1.00000
  Tm6 Tm 0.10750 0.93377 0.76364 1.00000
  Tm7 Tm 0.89250 0.06623 0.23636 1.00000
  Tm8 Tm 0.93519 0.37686 0.63800 1.00000
  Tm9 Tm 0.38432 0.23648 0.49190 1.00000
  Tm10 Tm 0.61048 0.47687 0.10706 1.00000
  Tm11 Tm 0.25167 0.28927 0.17363 1.00000
  Tm12 Tm 0.06383 0.34175 0.96266 1.00000
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