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La3Tb2YAs6

Alexandria ALEX

Alex-ID: agm004629239 · Space group: C2/m (#12)

Basic Information

Formula
La3Tb2YAs6
Alex-ID
agm004629239
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.95
ų
Cell a
7.3733
Å
Cell b
7.3733
Å
Cell c
7.3656
Å
α angle
99.60
°
β angle
99.60
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb2YAs6
La
3.00 · 25.0%
Tb
2.00 · 16.7%
Y
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-1.5520
eV/atom
Corrected total energy
-77.0309
eV
Raw total energy
-77.0309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4268
eV
DOS at Fermi level
1.2830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

TbY3As4 Tb3YAs4 LaAs

Computed at

2022-06-26 09:57:28.507579

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: agm004629239).

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 agm004629239
data_agm004629239
_cell_length_a     7.37330
_cell_length_b     7.37330
_cell_length_c     7.36556
_cell_angle_alpha  99.59936
_cell_angle_beta   99.59936
_cell_angle_gamma  119.99589
_cell_volume       326.94594
_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 0.16677 0.83323 0.50000 1.00000
  La2 La 0.83323 0.16677 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.33340 0.66660 0.00000 1.00000
  Tb2 Tb 0.66660 0.33340 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  As1 As 0.92082 0.58771 0.76239 1.00000
  As2 As 0.74622 0.74622 0.23791 1.00000
  As3 As 0.07918 0.41229 0.23761 1.00000
  As4 As 0.58771 0.92082 0.76239 1.00000
  As5 As 0.25378 0.25378 0.76209 1.00000
  As6 As 0.41229 0.07918 0.23761 1.00000
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