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CeSbAs2Ru5

Alexandria ALEX

Alex-ID: agm005170133 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeSbAs2Ru5
Alex-ID
agm005170133
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
176.66
ų
Cell a
3.9994
Å
Cell b
3.9994
Å
Cell c
11.0447
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSbAs2Ru5
Ce
1.00 · 11.1%
Sb
1.00 · 11.1%
As
2.00 · 22.2%
Ru
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3813
eV/atom
Formation energy
-0.0885
eV/atom
Corrected total energy
-66.5309
eV
Raw total energy
-66.5309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
10.0005
Total magnetisation
-0.1613
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

Ce4As6Ru7 Ce(As2Ru3)2 Sb2Ru Ru

Computed at

2023-01-06 15:12:40.273333

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: agm005170133).

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 agm005170133
data_agm005170133
_cell_length_a     3.99943
_cell_length_b     3.99943
_cell_length_c     11.04470
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.66479
_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 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.28144 1.00000
  As2 As 0.50000 0.50000 0.71856 1.00000
  Ru1 Ru 0.00000 0.50000 0.15795 1.00000
  Ru2 Ru 0.50000 0.00000 0.15795 1.00000
  Ru3 Ru 0.00000 0.50000 0.84205 1.00000
  Ru4 Ru 0.50000 0.00000 0.84205 1.00000
  Ru5 Ru 0.50000 0.50000 0.50000 1.00000
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