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La2TbAs3

Alexandria ALEX

Alex-ID: agm005653698 · Space group: I4/mmm (#139)

Basic Information

Formula
La2TbAs3
Alex-ID
agm005653698
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
169.01
ų
Cell a
4.3069
Å
Cell b
4.3069
Å
Cell c
9.6073
Å
α angle
102.96
°
β angle
102.95
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbAs3
La
2.00 · 33.3%
Tb
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-1.5391
eV/atom
Corrected total energy
-37.6703
eV
Raw total energy
-37.6703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
0.7712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

TbAs LaAs

Computed at

2023-08-07 04:35:51.332306

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: agm005653698).

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 agm005653698
data_agm005653698
_cell_length_a     4.30686
_cell_length_b     4.30689
_cell_length_c     9.60728
_cell_angle_alpha  102.95686
_cell_angle_beta   102.95490
_cell_angle_gamma  89.98434
_cell_volume       169.01476
_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 0.09968 0.10096 0.20476 1.00000
  La2 La 0.76888 0.77017 0.54316 1.00000
  Tb1 Tb 0.43413 0.43588 0.87396 1.00000
  As1 As 0.93409 0.93594 0.87396 1.00000
  As2 As 0.27124 0.27253 0.54784 1.00000
  As3 As 0.59735 0.59863 0.20007 1.00000
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