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Ce4Pr2Sb3O2

Alexandria ALEX

Alex-ID: agm004489623 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce4Pr2Sb3O2
Alex-ID
agm004489623
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
291.93
ų
Cell a
4.7180
Å
Cell b
4.7180
Å
Cell c
13.5327
Å
α angle
100.04
°
β angle
100.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Pr2Sb3O2
Ce
4.00 · 36.4%
Pr
2.00 · 18.2%
Sb
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-1.7425
eV/atom
Corrected total energy
-74.7549
eV
Raw total energy
-73.3503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
20.5864
Total magnetisation
4.1658
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

CePrSb2 CeO CePrSb

Computed at

2022-06-18 05:49:29.093959

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: agm004489623).

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 agm004489623
data_agm004489623
_cell_length_a     4.71798
_cell_length_b     4.71798
_cell_length_c     13.53267
_cell_angle_alpha  100.03899
_cell_angle_beta   100.03899
_cell_angle_gamma  90.00000
_cell_volume       291.93160
_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 0.41622 0.91622 0.83244 1.00000
  Ce2 Ce 0.91622 0.41622 0.83244 1.00000
  Ce3 Ce 0.08378 0.58378 0.16756 1.00000
  Ce4 Ce 0.58378 0.08378 0.16756 1.00000
  Pr1 Pr 0.30159 0.30159 0.60317 1.00000
  Pr2 Pr 0.69841 0.69841 0.39683 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.17618 0.17618 0.35236 1.00000
  Sb3 Sb 0.82382 0.82382 0.64764 1.00000
  O1 O 0.40115 0.40115 0.80230 1.00000
  O2 O 0.59885 0.59885 0.19770 1.00000
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