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LaDy3(ThAs3)2

Alexandria ALEX

Alex-ID: agm033764337 · Space group: C2/m (#12)

Basic Information

Formula
LaDy3(ThAs3)2
Alex-ID
agm033764337
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.41
ų
Cell a
9.3825
Å
Cell b
9.3825
Å
Cell c
8.3842
Å
α angle
77.49
°
β angle
102.51
°
γ angle
154.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy3(ThAs3)2
La
1.00 · 8.3%
Dy
3.00 · 25.0%
Th
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-1.5039
eV/atom
Corrected total energy
-79.5269
eV
Raw total energy
-79.5269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
3.6541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_401_spg1

Decomposition

LaTh4As5 Dy3ThAs4 La2ThAs3

Computed at

2025-02-26 16:50:43

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: agm033764337).

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 agm033764337
data_agm033764337
_cell_length_a     9.38249
_cell_length_b     9.38249
_cell_length_c     8.38420
_cell_angle_alpha  77.48807
_cell_angle_beta   102.51193
_cell_angle_gamma  154.00340
_cell_volume       315.41155
_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
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.83424 0.16576 0.66647 1.00000
  Dy3 Dy 0.16576 0.83424 0.33353 1.00000
  Th1 Th 0.83336 0.16664 0.16748 1.00000
  Th2 Th 0.16664 0.83336 0.83252 1.00000
  As1 As 0.32977 0.67023 0.41909 1.00000
  As2 As 0.66510 0.33490 0.08722 1.00000
  As3 As 0.67023 0.32977 0.58091 1.00000
  As4 As 0.99923 0.00077 0.75935 1.00000
  As5 As 0.00077 0.99923 0.24065 1.00000
  As6 As 0.33490 0.66510 0.91278 1.00000
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