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La2Pr3PaAs6

Alexandria ALEX

Alex-ID: agm044090218 · Space group: C2/m (#12)

Basic Information

Formula
La2Pr3PaAs6
Alex-ID
agm044090218
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.37
ų
Cell a
9.5718
Å
Cell b
9.5718
Å
Cell c
8.5893
Å
α angle
77.19
°
β angle
102.81
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr3PaAs6
La
2.00 · 16.7%
Pr
3.00 · 25.0%
Pa
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.4538
eV/atom
Corrected total energy
-79.0480
eV
Raw total energy
-79.0480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
5.3738
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

La3Pr2PaAs6 Pr5PaAs6

Computed at

2025-01-22 06:22:58

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: agm044090218).

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 agm044090218
data_agm044090218
_cell_length_a     9.57183
_cell_length_b     9.57183
_cell_length_c     8.58931
_cell_angle_alpha  77.18718
_cell_angle_beta   102.81282
_cell_angle_gamma  154.12918
_cell_volume       334.37394
_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 0.83361 0.16639 0.16428 1.00000
  La2 La 0.16639 0.83361 0.83572 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.83135 0.16865 0.66723 1.00000
  Pr3 Pr 0.16865 0.83135 0.33277 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  As1 As 0.34042 0.65958 0.42192 1.00000
  As2 As 0.66618 0.33382 0.08561 1.00000
  As3 As 0.65958 0.34042 0.57808 1.00000
  As4 As 0.99848 0.00152 0.73334 1.00000
  As5 As 0.00152 0.99848 0.26666 1.00000
  As6 As 0.33382 0.66618 0.91439 1.00000
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