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HEAS Data Platform · Materials Science Database

La3Pm4Tm5

Alexandria ALEX

Alex-ID: agm005696660 · Space group: P-1 (#2)

Basic Information

Formula
La3Pm4Tm5
Alex-ID
agm005696660
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
398.17
ų
Cell a
7.2056
Å
Cell b
11.3850
Å
Cell c
12.9929
Å
α angle
151.27
°
β angle
56.55
°
γ angle
129.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm4Tm5
La
3.00 · 25.0%
Pm
4.00 · 33.3%
Tm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
0.0247
eV/atom
Corrected total energy
-55.8465
eV
Raw total energy
-55.8465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
16.6480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

PmTm2 LaPm LaTm2

Computed at

2023-06-29 12:51:04.875153

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: agm005696660).

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 agm005696660
data_agm005696660
_cell_length_a     7.20564
_cell_length_b     11.38504
_cell_length_c     12.99292
_cell_angle_alpha  151.27145
_cell_angle_beta   56.54649
_cell_angle_gamma  128.99779
_cell_volume       398.16909
_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 0.58202 0.16331 0.33120 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.41798 0.83669 0.66880 1.00000
  Pm1 Pm 0.91738 0.83823 0.67067 1.00000
  Pm2 Pm 0.82930 0.65960 0.83058 1.00000
  Pm3 Pm 0.17070 0.34040 0.16942 1.00000
  Pm4 Pm 0.08262 0.16177 0.32933 1.00000
  Tm1 Tm 0.32926 0.66535 0.83567 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.75012 0.50259 0.00209 1.00000
  Tm4 Tm 0.24988 0.49741 0.99791 1.00000
  Tm5 Tm 0.67074 0.33465 0.16433 1.00000
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