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LaPm4Te5

Alexandria ALEX

Alex-ID: agm063200474 · Space group: I4/m (#87)

Basic Information

Formula
LaPm4Te5
Alex-ID
agm063200474
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
320.01
ų
Cell a
7.7798
Å
Cell b
7.7798
Å
Cell c
7.7798
Å
α angle
99.56
°
β angle
99.56
°
γ angle
131.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm4Te5
La
1.00 · 10.0%
Pm
4.00 · 40.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.4462
eV/atom
Corrected total energy
-54.1006
eV
Raw total energy
-54.1006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

La4PmTe5 PmTe

Computed at

2024-12-09 20:31:34

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: agm063200474).

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 agm063200474
data_agm063200474
_cell_length_a     7.77979
_cell_length_b     7.77979
_cell_length_c     7.77979
_cell_angle_alpha  99.55574
_cell_angle_beta   99.55574
_cell_angle_gamma  131.91181
_cell_volume       320.00642
_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 0.79821 0.39900 0.19721 1.00000
  Pm2 Pm 0.60100 0.79821 0.39921 1.00000
  Pm3 Pm 0.39900 0.20179 0.60079 1.00000
  Pm4 Pm 0.20179 0.60100 0.80279 1.00000
  Te1 Te 0.30409 0.90012 0.20421 1.00000
  Te2 Te 0.09988 0.30409 0.40396 1.00000
  Te3 Te 0.90012 0.69591 0.59604 1.00000
  Te4 Te 0.69591 0.09988 0.79579 1.00000
  Te5 Te 0.50000 0.50000 0.00000 1.00000
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