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LaDy(ThAs2)2

Alexandria ALEX

Alex-ID: agm004839293 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LaDy(ThAs2)2
Alex-ID
agm004839293
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
217.28
ų
Cell a
4.2573
Å
Cell b
7.3494
Å
Cell c
7.3708
Å
α angle
70.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy(ThAs2)2
La
1.00 · 12.5%
Dy
1.00 · 12.5%
Th
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-1.4751
eV/atom
Corrected total energy
-54.7750
eV
Raw total energy
-54.7750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
4.0565
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

LaTh4As5 Dy3ThAs4 La2ThAs3

Computed at

2022-07-13 06:46:26.356988

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: agm004839293).

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 agm004839293
data_agm004839293
_cell_length_a     4.25734
_cell_length_b     7.34940
_cell_length_c     7.37078
_cell_angle_alpha  70.41426
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99968
_cell_volume       217.28019
_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 0.00000 0.49999 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 1.00000 1.00000
  Th1 Th 0.00000 0.00000 1.00000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.74798 0.75642 1.00000
  As2 As 1.00000 0.25202 0.24358 1.00000
  As3 As 0.50000 0.75277 0.24345 1.00000
  As4 As 0.50000 0.24723 0.75655 1.00000
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