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CeAsRuPt

Alexandria ALEX

Alex-ID: agm020013822 · Space group: P4/nmm (#129)

Basic Information

Formula
CeAsRuPt
Alex-ID
agm020013822
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
156.28
ų
Cell a
4.0477
Å
Cell b
4.0477
Å
Cell c
9.5389
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAsRuPt
Ce
2.00 · 25.0%
As
2.00 · 25.0%
Ru
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-0.8024
eV/atom
Corrected total energy
-58.3137
eV
Raw total energy
-58.3137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1265
Total magnetisation
1.0516
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

CeAsPt Ru

Computed at

2024-09-13 10:58:58.068022

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: agm020013822).

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 agm020013822
data_agm020013822
_cell_length_a     4.04768
_cell_length_b     4.04768
_cell_length_c     9.53893
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.28327
_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 0.00000 0.50000 0.77872 1.00000
  Ce2 Ce 0.50000 0.00000 0.22128 1.00000
  As1 As 0.00000 0.50000 0.35882 1.00000
  As2 As 0.50000 0.00000 0.64118 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.00000 0.91142 1.00000
  Pt2 Pt 0.00000 0.50000 0.08858 1.00000
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