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LiPm2PaTe5

Alexandria ALEX

Alex-ID: agm005160472 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiPm2PaTe5
Alex-ID
agm005160472
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
543.74
ų
Cell a
4.3418
Å
Cell b
9.5999
Å
Cell c
13.3922
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm2PaTe5
Li
2.00 · 11.1%
Pm
4.00 · 22.2%
Pa
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-1.1078
eV/atom
Corrected total energy
-93.1844
eV
Raw total energy
-93.1844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
12.5636
Total magnetisation
2.7064
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

LiPmTe2 Pm2Te3 Pa7Te PaTe2

Computed at

2023-01-16 04:00:21.891511

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: agm005160472).

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 agm005160472
data_agm005160472
_cell_length_a     4.34183
_cell_length_b     9.59986
_cell_length_c     13.39218
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.06994
_cell_volume       543.73840
_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 0.55656 0.11312 0.95713 1.00000
  Li2 Li 0.44344 0.88688 0.45713 1.00000
  Pm1 Pm 0.87092 0.74184 0.80132 1.00000
  Pm2 Pm 0.10709 0.21418 0.68704 1.00000
  Pm3 Pm 0.12908 0.25816 0.30132 1.00000
  Pm4 Pm 0.89291 0.78582 0.18704 1.00000
  Pa1 Pa 0.79935 0.59870 0.51026 1.00000
  Pa2 Pa 0.20065 0.40130 0.01026 1.00000
  Te1 Te 0.36578 0.73157 0.00074 1.00000
  Te2 Te 0.68670 0.37339 0.84500 1.00000
  Te3 Te 0.49632 0.99264 0.77992 1.00000
  Te4 Te 0.28398 0.56797 0.67247 1.00000
  Te5 Te 0.95170 0.90339 0.57010 1.00000
  Te6 Te 0.63422 0.26843 0.50074 1.00000
  Te7 Te 0.31330 0.62661 0.34500 1.00000
  Te8 Te 0.50368 0.00736 0.27992 1.00000
  Te9 Te 0.71602 0.43203 0.17247 1.00000
  Te10 Te 0.04830 0.09661 0.07010 1.00000
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