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La2PaAs3

Alexandria ALEX

Alex-ID: agm005691217 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
La2PaAs3
Alex-ID
agm005691217
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
659.54
ų
Cell a
7.3975
Å
Cell b
7.3975
Å
Cell c
13.4723
Å
α angle
100.57
°
β angle
100.57
°
γ angle
109.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PaAs3
La
8.00 · 33.3%
Pa
4.00 · 16.7%
As
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-1.3970
eV/atom
Corrected total energy
-166.7354
eV
Raw total energy
-166.7354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
20.4050
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_36_spg70

Decomposition

La5PaAs6 PaAs

Computed at

2023-08-07 04:57:17.488919

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: agm005691217).

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 agm005691217
data_agm005691217
_cell_length_a     7.39747
_cell_length_b     7.39747
_cell_length_c     13.47229
_cell_angle_alpha  100.57298
_cell_angle_beta   100.57298
_cell_angle_gamma  109.36977
_cell_volume       659.54221
_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 0.99808 0.49808 0.99616 1.00000
  La2 La 0.41813 0.41813 0.83626 1.00000
  La3 La 0.83187 0.33187 0.66375 1.00000
  La4 La 0.25192 0.25192 0.50384 1.00000
  La5 La 0.74808 0.74808 0.49616 1.00000
  La6 La 0.66813 0.16813 0.33625 1.00000
  La7 La 0.58187 0.58187 0.16374 1.00000
  La8 La 0.50192 0.00192 0.00384 1.00000
  Pa1 Pa 0.91643 0.91643 0.83286 1.00000
  Pa2 Pa 0.33357 0.83357 0.66714 1.00000
  Pa3 Pa 0.16643 0.66643 0.33286 1.00000
  Pa4 Pa 0.08357 0.08357 0.16714 1.00000
  As1 As 0.16372 0.68081 0.82688 1.00000
  As2 As 0.66316 0.14607 0.82688 1.00000
  As3 As 0.08628 0.06919 0.67312 1.00000
  As4 As 0.58684 0.60393 0.67312 1.00000
  As5 As 0.01770 0.51770 0.50000 1.00000
  As6 As 0.48230 0.98230 0.50000 1.00000
  As7 As 0.39607 0.41316 0.32688 1.00000
  As8 As 0.93081 0.91372 0.32688 1.00000
  As9 As 0.85393 0.33684 0.17312 1.00000
  As10 As 0.31919 0.83628 0.17312 1.00000
  As11 As 0.23230 0.23230 1.00000 1.00000
  As12 As 0.76770 0.76770 0.00000 1.00000
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