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Ce3Er(PRu)8

Alexandria ALEX

Alex-ID: agm021018314 · Space group: P4/mmm (#123)

Basic Information

Formula
Ce3Er(PRu)8
Alex-ID
agm021018314
Elements
4
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
320.24
ų
Cell a
4.0675
Å
Cell b
4.0675
Å
Cell c
19.3562
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Er(PRu)8
Ce
3.00 · 15.0%
Er
1.00 · 5.0%
P
8.00 · 40.0%
Ru
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.0232
eV/atom
Corrected total energy
-160.3151
eV
Raw total energy
-160.3150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2938
Total magnetisation
0.9484
μB

Additional Information

Prototype ID

AB3C8D8_2_spg123

Decomposition

CeEr3(PRu)8 Ce(PRu)2

Computed at

2024-11-13 11:42:33.856176

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: agm021018314).

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 agm021018314
data_agm021018314
_cell_length_a     4.06751
_cell_length_b     4.06751
_cell_length_c     19.35615
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.24036
_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 0.24847 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.75153 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.06006 1.00000
  P2 P 0.00000 0.00000 0.31114 1.00000
  P3 P 0.50000 0.50000 0.56272 1.00000
  P4 P 0.00000 0.00000 0.81527 1.00000
  P5 P 0.00000 0.00000 0.18473 1.00000
  P6 P 0.50000 0.50000 0.43728 1.00000
  P7 P 0.00000 0.00000 0.68886 1.00000
  P8 P 0.50000 0.50000 0.93994 1.00000
  Ru1 Ru 0.00000 0.50000 0.12218 1.00000
  Ru2 Ru 0.50000 0.00000 0.37397 1.00000
  Ru3 Ru 0.00000 0.50000 0.62603 1.00000
  Ru4 Ru 0.50000 0.00000 0.87782 1.00000
  Ru5 Ru 0.50000 0.00000 0.12218 1.00000
  Ru6 Ru 0.00000 0.50000 0.37397 1.00000
  Ru7 Ru 0.50000 0.00000 0.62603 1.00000
  Ru8 Ru 0.00000 0.50000 0.87782 1.00000
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