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LaTb(NdTe2)2

Alexandria ALEX

Alex-ID: agm033349797 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LaTb(NdTe2)2
Alex-ID
agm033349797
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
256.13
ų
Cell a
7.7716
Å
Cell b
7.7716
Å
Cell c
7.7716
Å
α angle
131.73
°
β angle
131.73
°
γ angle
70.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb(NdTe2)2
La
1.00 · 12.5%
Tb
1.00 · 12.5%
Nd
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-1.4311
eV/atom
Corrected total energy
-43.1198
eV
Raw total energy
-43.1198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_12_spg121

Decomposition

TbNdTe2 La3NdTe4 NdTe

Computed at

2025-07-01 12:25:02

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: agm033349797).

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 agm033349797
data_agm033349797
_cell_length_a     7.77156
_cell_length_b     7.77156
_cell_length_c     7.77156
_cell_angle_alpha  131.72522
_cell_angle_beta   131.72522
_cell_angle_gamma  70.66335
_cell_volume       256.13402
_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 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.75574 0.75574 0.00000 1.00000
  Te4 Te 0.24426 0.24426 0.00000 1.00000
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