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LaNd7Te8

Alexandria ALEX

Alex-ID: agm044534604 · Space group: Fm-3m (#225)

Basic Information

Formula
LaNd7Te8
Alex-ID
agm044534604
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
519.28
ų
Cell a
9.0220
Å
Cell b
9.0220
Å
Cell c
9.0220
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd7Te8
La
1.00 · 6.3%
Nd
7.00 · 43.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-1.4391
eV/atom
Corrected total energy
-86.4926
eV
Raw total energy
-86.4926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

La3NdTe4 NdTe

Computed at

2025-03-09 08:48:52

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: agm044534604).

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 agm044534604
data_agm044534604
_cell_length_a     9.02203
_cell_length_b     9.02203
_cell_length_c     9.02203
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       519.27591
_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
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.50000 0.50000 0.00000 1.00000
  Nd5 Nd 0.50000 0.00000 0.50000 1.00000
  Nd6 Nd 0.00000 0.00000 0.50000 1.00000
  Nd7 Nd 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.74848 0.74848 0.25152 1.00000
  Te2 Te 0.25152 0.74848 0.25152 1.00000
  Te3 Te 0.25000 0.25000 0.25000 1.00000
  Te4 Te 0.25152 0.74848 0.74848 1.00000
  Te5 Te 0.74848 0.25152 0.25152 1.00000
  Te6 Te 0.75000 0.75000 0.75000 1.00000
  Te7 Te 0.74848 0.25152 0.74848 1.00000
  Te8 Te 0.25152 0.25152 0.74848 1.00000
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