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LaCe2YTe4

Alexandria ALEX

Alex-ID: agm035590008 · Space group: Imma (#74)

Basic Information

Formula
LaCe2YTe4
Alex-ID
agm035590008
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
510.55
ų
Cell a
8.9709
Å
Cell b
8.9709
Å
Cell c
8.9709
Å
α angle
120.06
°
β angle
119.93
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2YTe4
La
2.00 · 12.5%
Ce
4.00 · 25.0%
Y
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-1.4091
eV/atom
Corrected total energy
-94.1950
eV
Raw total energy
-94.1949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
31.6513
Total magnetisation
4.8098
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

La3CeTe4 LaCe3Te4 YTe

Computed at

2025-01-22 04:51:53

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: agm035590008).

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 agm035590008
data_agm035590008
_cell_length_a     8.97094
_cell_length_b     8.97094
_cell_length_c     8.97094
_cell_angle_alpha  120.05677
_cell_angle_beta   119.92995
_cell_angle_gamma  90.01154
_cell_volume       510.55357
_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 0.50000 0.00000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.75384 0.75002 0.49618 1.00000
  Te2 Te 0.75384 0.25765 0.00382 1.00000
  Te3 Te 0.24616 0.74235 0.99618 1.00000
  Te4 Te 0.24616 0.24998 0.50382 1.00000
  Te5 Te 0.24455 0.25191 0.99264 1.00000
  Te6 Te 0.75928 0.25191 0.50736 1.00000
  Te7 Te 0.24072 0.74809 0.49264 1.00000
  Te8 Te 0.75545 0.74809 0.00736 1.00000
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