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La2Dy2HoTe6

Alexandria ALEX

Alex-ID: agm081745540 · Space group: C2/m (#12)

Basic Information

Formula
La2Dy2HoTe6
Alex-ID
agm081745540
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.57
ų
Cell a
7.6222
Å
Cell b
7.6222
Å
Cell c
7.7504
Å
α angle
80.43
°
β angle
99.57
°
γ angle
60.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Dy2HoTe6
La
2.00 · 18.2%
Dy
2.00 · 18.2%
Ho
1.00 · 9.1%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.4767
eV/atom
Corrected total energy
-58.7348
eV
Raw total energy
-58.7348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

La2(DyTe2)3 La2(HoTe2)3

Computed at

2025-03-02 04:47:52

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: agm081745540).

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 agm081745540
data_agm081745540
_cell_length_a     7.62218
_cell_length_b     7.62218
_cell_length_c     7.75035
_cell_angle_alpha  80.42846
_cell_angle_beta   99.57154
_cell_angle_gamma  60.18451
_cell_volume       368.56535
_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 0.83493 0.83493 0.50000 1.00000
  La2 La 0.16507 0.16507 0.50000 1.00000
  Dy1 Dy 0.67038 0.67038 0.00000 1.00000
  Dy2 Dy 0.32962 0.32962 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.41393 0.90704 0.24205 1.00000
  Te2 Te 0.58607 0.09296 0.75795 1.00000
  Te3 Te 0.90704 0.41393 0.75795 1.00000
  Te4 Te 0.09296 0.58607 0.24205 1.00000
  Te5 Te 0.26349 0.73651 0.76120 1.00000
  Te6 Te 0.73651 0.26349 0.23880 1.00000
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