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CePr3(AsRu)8

Alexandria ALEX

Alex-ID: agm021008926 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CePr3(AsRu)8
Alex-ID
agm021008926
Elements
4
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
371.52
ų
Cell a
4.2209
Å
Cell b
4.2209
Å
Cell c
20.8539
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr3(AsRu)8
Ce
1.00 · 5.0%
Pr
3.00 · 15.0%
As
8.00 · 40.0%
Ru
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-0.7319
eV/atom
Corrected total energy
-146.3276
eV
Raw total energy
-146.3276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
13.9272
Total magnetisation
1.0492
μB

Additional Information

Prototype ID

AB3C8D8_2_spg123

Decomposition

Pr(AsRu)2 Ce(As2Ru3)2 PrAs

Computed at

2024-12-20 20:40:42

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: agm021008926).

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 agm021008926
data_agm021008926
_cell_length_a     4.22085
_cell_length_b     4.22085
_cell_length_c     20.85392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.52498
_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 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.24854 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.75146 1.00000
  As1 As 0.00000 0.00000 0.06407 1.00000
  As2 As 0.50000 0.50000 0.31460 1.00000
  As3 As 0.00000 0.00000 0.56614 1.00000
  As4 As 0.50000 0.50000 0.81622 1.00000
  As5 As 0.50000 0.50000 0.18378 1.00000
  As6 As 0.00000 0.00000 0.43386 1.00000
  As7 As 0.50000 0.50000 0.68540 1.00000
  As8 As 0.00000 0.00000 0.93593 1.00000
  Ru1 Ru 0.50000 0.00000 0.12259 1.00000
  Ru2 Ru 0.00000 0.50000 0.37459 1.00000
  Ru3 Ru 0.50000 0.00000 0.62541 1.00000
  Ru4 Ru 0.00000 0.50000 0.87741 1.00000
  Ru5 Ru 0.00000 0.50000 0.12259 1.00000
  Ru6 Ru 0.50000 0.00000 0.37459 1.00000
  Ru7 Ru 0.00000 0.50000 0.62541 1.00000
  Ru8 Ru 0.50000 0.00000 0.87741 1.00000
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