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La2Ho(ThAs2)3

Alexandria ALEX

Alex-ID: agm033876920 · Space group: C2/m (#12)

Basic Information

Formula
La2Ho(ThAs2)3
Alex-ID
agm033876920
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.44
ų
Cell a
9.5433
Å
Cell b
9.5433
Å
Cell c
8.5362
Å
α angle
76.92
°
β angle
103.08
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ho(ThAs2)3
La
2.00 · 16.7%
Ho
1.00 · 8.3%
Th
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-1.4862
eV/atom
Corrected total energy
-82.4319
eV
Raw total energy
-82.4319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

LaTh4As5 Ho3ThAs4 La2ThAs3

Computed at

2025-02-28 10:39:25

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: agm033876920).

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 agm033876920
data_agm033876920
_cell_length_a     9.54327
_cell_length_b     9.54327
_cell_length_c     8.53622
_cell_angle_alpha  76.92077
_cell_angle_beta   103.07923
_cell_angle_gamma  154.17292
_cell_volume       329.43707
_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 0.16674 0.83326 0.33524 1.00000
  La2 La 0.83326 0.16674 0.66476 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83375 0.16625 0.16810 1.00000
  Th3 Th 0.16625 0.83375 0.83190 1.00000
  As1 As 0.33774 0.66226 0.41332 1.00000
  As2 As 0.33379 0.66621 0.92110 1.00000
  As3 As 0.66226 0.33774 0.58668 1.00000
  As4 As 0.00135 0.99865 0.74619 1.00000
  As5 As 0.99865 0.00135 0.25381 1.00000
  As6 As 0.66621 0.33379 0.07890 1.00000
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