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Ce2PrPaAs5

Alexandria ALEX

Alex-ID: agm005174603 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce2PrPaAs5
Alex-ID
agm005174603
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
288.23
ų
Cell a
5.1022
Å
Cell b
5.1022
Å
Cell c
11.0720
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PrPaAs5
Ce
2.00 · 22.2%
Pr
1.00 · 11.1%
Pa
1.00 · 11.1%
As
5.00 · 55.6%

Energy & Stability

Energy above hull
0.6643
eV/atom
Formation energy
-0.6158
eV/atom
Corrected total energy
-54.9403
eV
Raw total energy
-54.9403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3403
Total magnetisation
1.6373
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

CePrAs2 PaAs2 CeAs

Computed at

2023-01-21 01:45:26.042075

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: agm005174603).

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 agm005174603
data_agm005174603
_cell_length_a     5.10219
_cell_length_b     5.10219
_cell_length_c     11.07196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.22884
_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 0.50000 0.50000 0.27965 1.00000
  Ce2 Ce 0.50000 0.50000 0.72035 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.00000 0.00000 0.74838 1.00000
  As4 As 0.00000 0.00000 0.25162 1.00000
  As5 As 0.50000 0.50000 0.00000 1.00000
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