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LaPm2ScTl4

Alexandria ALEX

Alex-ID: agm004806402 · Space group: R-3m (#166)

Basic Information

Formula
LaPm2ScTl4
Alex-ID
agm004806402
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
228.57
ų
Cell a
5.4230
Å
Cell b
5.4230
Å
Cell c
9.5050
Å
α angle
73.42
°
β angle
73.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm2ScTl4
La
1.00 · 12.5%
Pm
2.00 · 25.0%
Sc
1.00 · 12.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.3376
eV/atom
Corrected total energy
-32.9258
eV
Raw total energy
-32.9258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

LaPmTl2 Pm2Sc3Tl4 La3Tl5 PmTl

Computed at

2022-07-20 03:45:44.682215

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: agm004806402).

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 agm004806402
data_agm004806402
_cell_length_a     5.42303
_cell_length_b     5.42303
_cell_length_c     9.50503
_cell_angle_alpha  73.42491
_cell_angle_beta   73.42491
_cell_angle_gamma  60.00000
_cell_volume       228.57452
_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 0.75253 0.75253 0.74241 1.00000
  Pm2 Pm 0.24747 0.24747 0.25759 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.37881 0.37881 0.86357 1.00000
  Tl2 Tl 0.87219 0.87219 0.38343 1.00000
  Tl3 Tl 0.12781 0.12781 0.61657 1.00000
  Tl4 Tl 0.62119 0.62119 0.13643 1.00000
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