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LaTh2As3

Alexandria ALEX

Alex-ID: agm017115394 · Space group: C2/m (#12)

Basic Information

Formula
LaTh2As3
Alex-ID
agm017115394
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.69
ų
Cell a
7.4212
Å
Cell b
7.4212
Å
Cell c
7.4344
Å
α angle
80.43
°
β angle
99.57
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTh2As3
La
2.00 · 16.7%
Th
4.00 · 33.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-1.4667
eV/atom
Corrected total energy
-85.0420
eV
Raw total energy
-85.0420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
7.0173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1716_spg2

Decomposition

LaTh4As5 La2ThAs3

Computed at

2025-01-22 05:43:19

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: agm017115394).

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 agm017115394
data_agm017115394
_cell_length_a     7.42122
_cell_length_b     7.42122
_cell_length_c     7.43438
_cell_angle_alpha  80.42600
_cell_angle_beta   99.57400
_cell_angle_gamma  60.07315
_cell_volume       334.68916
_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 0.66644 0.66644 0.00000 1.00000
  La2 La 0.33356 0.33356 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.83153 0.83153 0.50000 1.00000
  Th4 Th 0.16847 0.16847 0.50000 1.00000
  As1 As 0.75675 0.24325 0.25642 1.00000
  As2 As 0.24325 0.75675 0.74358 1.00000
  As3 As 0.08473 0.58645 0.25440 1.00000
  As4 As 0.41355 0.91527 0.25440 1.00000
  As5 As 0.58645 0.08473 0.74560 1.00000
  As6 As 0.91527 0.41355 0.74560 1.00000
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