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Ce4Pr3Os4

Alexandria ALEX

Alex-ID: agm003379751 · Space group: Immm (#71)

Basic Information

Formula
Ce4Pr3Os4
Alex-ID
agm003379751
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
269.74
ų
Cell a
4.7636
Å
Cell b
7.5239
Å
Cell c
8.7446
Å
α angle
115.48
°
β angle
105.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Pr3Os4
Ce
4.00 · 36.4%
Pr
3.00 · 27.3%
Os
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-0.1041
eV/atom
Corrected total energy
-84.1513
eV
Raw total energy
-84.1513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9885
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Ce4Os3 CePr2Os CeOs2

Computed at

2022-02-09 01:56:14.869529

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: agm003379751).

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 agm003379751
data_agm003379751
_cell_length_a     4.76356
_cell_length_b     7.52390
_cell_length_c     8.74461
_cell_angle_alpha  115.48038
_cell_angle_beta   105.80543
_cell_angle_gamma  90.00000
_cell_volume       269.74178
_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 0.33503 0.11957 0.67006 1.00000
  Ce2 Ce 0.66497 0.44950 0.32994 1.00000
  Ce3 Ce 0.66497 0.88043 0.32994 1.00000
  Ce4 Ce 0.33503 0.55050 0.67006 1.00000
  Pr1 Pr 0.10467 0.10467 0.20933 1.00000
  Pr2 Pr 0.89533 0.89533 0.79067 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.21401 0.71401 0.42803 1.00000
  Os2 Os 0.78599 0.28599 0.57197 1.00000
  Os3 Os 0.50000 0.81571 0.00000 1.00000
  Os4 Os 0.50000 0.18429 1.00000 1.00000
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