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LiPm2AlTe5

Alexandria ALEX

Alex-ID: agm005160352 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiPm2AlTe5
Alex-ID
agm005160352
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
524.21
ų
Cell a
4.2762
Å
Cell b
9.8426
Å
Cell c
12.7594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm2AlTe5
Li
2.00 · 11.1%
Pm
4.00 · 22.2%
Al
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-1.0817
eV/atom
Corrected total energy
-81.2095
eV
Raw total energy
-81.2095
eV

Electronic Structure

Indirect band gap
0.7233
eV
Direct band gap
0.7708
eV
DOS at Fermi level
-0.1151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

LiAlTe2 Pm2Te3

Computed at

2023-01-08 08:58:38.653671

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: agm005160352).

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 agm005160352
data_agm005160352
_cell_length_a     4.27620
_cell_length_b     9.84260
_cell_length_c     12.75944
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.54634
_cell_volume       524.20676
_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
  Li1 Li 0.78943 0.57887 0.51653 1.00000
  Li2 Li 0.21057 0.42113 0.01653 1.00000
  Pm1 Pm 0.87068 0.74136 0.80392 1.00000
  Pm2 Pm 0.11947 0.23895 0.68057 1.00000
  Pm3 Pm 0.12932 0.25864 0.30392 1.00000
  Pm4 Pm 0.88053 0.76105 0.18057 1.00000
  Al1 Al 0.57858 0.15717 0.96017 1.00000
  Al2 Al 0.42142 0.84283 0.46017 1.00000
  Te1 Te 0.35600 0.71200 0.99685 1.00000
  Te2 Te 0.69103 0.38205 0.84318 1.00000
  Te3 Te 0.50343 0.00686 0.78572 1.00000
  Te4 Te 0.29196 0.58392 0.66469 1.00000
  Te5 Te 0.95625 0.91250 0.57233 1.00000
  Te6 Te 0.64400 0.28800 0.49685 1.00000
  Te7 Te 0.30897 0.61795 0.34318 1.00000
  Te8 Te 0.49657 0.99314 0.28572 1.00000
  Te9 Te 0.70804 0.41608 0.16469 1.00000
  Te10 Te 0.04375 0.08750 0.07233 1.00000
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