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La2PmTe4

Alexandria ALEX

Alex-ID: agm005877342 · Space group: Imma (#74)

Basic Information

Formula
La2PmTe4
Alex-ID
agm005877342
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
521.78
ų
Cell a
9.0532
Å
Cell b
9.0154
Å
Cell c
9.0154
Å
α angle
60.67
°
β angle
59.86
°
γ angle
59.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PmTe4
La
4.00 · 28.6%
Pm
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-1.5333
eV/atom
Corrected total energy
-75.8106
eV
Raw total energy
-75.8106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0155
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C4_54_spg74

Decomposition

La2(PmTe2)3 La2Te3

Computed at

2023-10-16 09:59:11

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: agm005877342).

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 agm005877342
data_agm005877342
_cell_length_a     9.05316
_cell_length_b     9.01539
_cell_length_c     9.01539
_cell_angle_alpha  60.67317
_cell_angle_beta   59.86129
_cell_angle_gamma  59.86130
_cell_volume       521.78498
_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
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  La4 La 0.50000 0.00000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.25854 0.24609 0.23682 1.00000
  Te2 Te 0.74146 0.26318 0.25391 1.00000
  Te3 Te 0.25854 0.73682 0.74609 1.00000
  Te4 Te 0.74146 0.75391 0.76318 1.00000
  Te5 Te 0.74924 0.74774 0.24774 1.00000
  Te6 Te 0.74472 0.25226 0.75226 1.00000
  Te7 Te 0.25528 0.74774 0.24774 1.00000
  Te8 Te 0.25076 0.25226 0.75226 1.00000
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