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Ce2Pr3PaAs6

Alexandria ALEX

Alex-ID: agm004619628 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pr3PaAs6
Alex-ID
agm004619628
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.03
ų
Cell a
7.3383
Å
Cell b
7.3383
Å
Cell c
7.3448
Å
α angle
99.58
°
β angle
99.58
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr3PaAs6
Ce
2.00 · 16.7%
Pr
3.00 · 25.0%
Pa
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.4110
eV/atom
Corrected total energy
-80.5468
eV
Raw total energy
-80.5468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
15.4355
Total magnetisation
1.6205
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ce5PaAs6 Pr5PaAs6

Computed at

2022-06-26 07:40:04.362870

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: agm004619628).

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 agm004619628
data_agm004619628
_cell_length_a     7.33829
_cell_length_b     7.33829
_cell_length_c     7.34483
_cell_angle_alpha  99.58344
_cell_angle_beta   99.58344
_cell_angle_gamma  119.98951
_cell_volume       323.02772
_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
  Ce1 Ce 0.33379 0.66621 0.00000 1.00000
  Ce2 Ce 0.66621 0.33379 0.00000 1.00000
  Pr1 Pr 0.16862 0.83138 0.50000 1.00000
  Pr2 Pr 0.83138 0.16862 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  As1 As 0.92085 0.59515 0.76206 1.00000
  As2 As 0.75429 0.75429 0.23853 1.00000
  As3 As 0.07915 0.40485 0.23794 1.00000
  As4 As 0.59515 0.92085 0.76206 1.00000
  As5 As 0.24571 0.24571 0.76147 1.00000
  As6 As 0.40485 0.07915 0.23794 1.00000
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