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LaPrNdTe3

Alexandria ALEX

Alex-ID: agm005036780 · Space group: P2_1/m (#11)

Basic Information

Formula
LaPrNdTe3
Alex-ID
agm005036780
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
420.20
ų
Cell a
4.4246
Å
Cell b
8.8169
Å
Cell c
11.1626
Å
α angle
105.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPrNdTe3
La
2.00 · 16.7%
Pr
2.00 · 16.7%
Nd
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1587
eV/atom
Formation energy
-1.3374
eV/atom
Corrected total energy
-63.8663
eV
Raw total energy
-63.8663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
7.6122
Total magnetisation
1.5241
μB

Additional Information

Prototype ID

ABCD3_451_spg11

Decomposition

La3PrTe4 PrTe NdTe

Computed at

2022-07-07 16:01:34.156417

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: agm005036780).

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 agm005036780
data_agm005036780
_cell_length_a     4.42459
_cell_length_b     8.81690
_cell_length_c     11.16263
_cell_angle_alpha  105.21636
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       420.20038
_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 0.25000 0.18708 0.21337 1.00000
  La2 La 0.75000 0.81292 0.78663 1.00000
  Pr1 Pr 0.25000 0.15877 0.62040 1.00000
  Pr2 Pr 0.75000 0.84123 0.37960 1.00000
  Nd1 Nd 0.25000 0.65920 0.09626 1.00000
  Nd2 Nd 0.75000 0.34080 0.90374 1.00000
  Te1 Te 0.75000 0.91360 0.10637 1.00000
  Te2 Te 0.25000 0.08640 0.89363 1.00000
  Te3 Te 0.25000 0.77805 0.56150 1.00000
  Te4 Te 0.75000 0.22195 0.43850 1.00000
  Te5 Te 0.75000 0.47014 0.20130 1.00000
  Te6 Te 0.25000 0.52986 0.79870 1.00000
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