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LaTb3(YAs3)2

Alexandria ALEX

Alex-ID: agm034604693 · Space group: C2/m (#12)

Basic Information

Formula
LaTb3(YAs3)2
Alex-ID
agm034604693
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.93
ų
Cell a
9.3349
Å
Cell b
9.3349
Å
Cell c
8.3538
Å
α angle
77.05
°
β angle
102.95
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb3(YAs3)2
La
1.00 · 8.3%
Tb
3.00 · 25.0%
Y
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-1.5409
eV/atom
Corrected total energy
-78.1389
eV
Raw total energy
-78.1389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
1.2820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TbY3As4 Tb3YAs4 LaAs

Computed at

2025-01-30 17:57:24

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: agm034604693).

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 agm034604693
data_agm034604693
_cell_length_a     9.33486
_cell_length_b     9.33486
_cell_length_c     8.35385
_cell_angle_alpha  77.04711
_cell_angle_beta   102.95289
_cell_angle_gamma  154.14668
_cell_volume       308.92813
_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 0.50000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.83363 0.16637 0.66851 1.00000
  Tb3 Tb 0.16637 0.83363 0.33149 1.00000
  Y1 Y 0.83196 0.16804 0.16493 1.00000
  Y2 Y 0.16804 0.83196 0.83507 1.00000
  As1 As 0.33003 0.66997 0.41468 1.00000
  As2 As 0.66679 0.33321 0.08261 1.00000
  As3 As 0.66997 0.33003 0.58532 1.00000
  As4 As 0.00073 0.99927 0.75904 1.00000
  As5 As 0.99927 0.00073 0.24096 1.00000
  As6 As 0.33321 0.66679 0.91739 1.00000
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