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Ce10As8Rh3O10

Alexandria ALEX

Alex-ID: agm017390096 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Ce10As8Rh3O10
Alex-ID
agm017390096
Elements
4
Sites
31
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
582.05
ų
Cell a
9.5916
Å
Cell b
9.5916
Å
Cell c
9.5916
Å
α angle
123.97
°
β angle
123.97
°
γ angle
83.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce10As8Rh3O10
Ce
10.00 · 32.3%
As
8.00 · 25.8%
Rh
3.00 · 9.7%
O
10.00 · 32.3%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-2.5151
eV/atom
Corrected total energy
-246.1396
eV
Raw total energy
-239.1167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
46.7619
Total magnetisation
6.1880
μB

Additional Information

Prototype ID

A3B8C10D10_0_spg87

Decomposition

Ce2AsO2 As2Rh CeAsRhO

Computed at

2024-09-14 08:02:57.596506

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: agm017390096).

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 agm017390096
data_agm017390096
_cell_length_a     9.59159
_cell_length_b     9.59159
_cell_length_c     9.59159
_cell_angle_alpha  123.97331
_cell_angle_beta   123.97331
_cell_angle_gamma  83.24562
_cell_volume       582.05111
_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 0.34352 0.34352 0.00000 1.00000
  Ce2 Ce 0.65648 0.65648 0.00000 1.00000
  Ce3 Ce 0.12741 0.73604 0.19858 1.00000
  Ce4 Ce 0.53746 0.92883 0.80142 1.00000
  Ce5 Ce 0.73604 0.53746 0.60863 1.00000
  Ce6 Ce 0.92883 0.12741 0.39137 1.00000
  Ce7 Ce 0.87259 0.26396 0.80142 1.00000
  Ce8 Ce 0.46254 0.07117 0.19858 1.00000
  Ce9 Ce 0.26396 0.46254 0.39137 1.00000
  Ce10 Ce 0.07117 0.87259 0.60863 1.00000
  As1 As 0.24851 0.12357 0.37208 1.00000
  As2 As 0.75149 0.87643 0.62792 1.00000
  As3 As 0.12357 0.75149 0.87506 1.00000
  As4 As 0.87643 0.24851 0.12494 1.00000
  As5 As 0.26691 0.41304 0.67995 1.00000
  As6 As 0.73309 0.58696 0.32005 1.00000
  As7 As 0.41304 0.73309 0.14613 1.00000
  As8 As 0.58696 0.26691 0.85387 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
  O1 O 0.45350 0.35604 0.29964 1.00000
  O2 O 0.05640 0.15386 0.70036 1.00000
  O3 O 0.35604 0.05640 0.90254 1.00000
  O4 O 0.15386 0.45350 0.09746 1.00000
  O5 O 0.54650 0.64396 0.70036 1.00000
  O6 O 0.94360 0.84614 0.29964 1.00000
  O7 O 0.64396 0.94360 0.09746 1.00000
  O8 O 0.84614 0.54650 0.90254 1.00000
  O9 O 0.25000 0.75000 0.50000 1.00000
  O10 O 0.75000 0.25000 0.50000 1.00000
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