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Ce2VB2Os5

Alexandria ALEX

Alex-ID: agm030596469 · Space group: P4/mbm (#127)

Basic Information

Formula
Ce2VB2Os5
Alex-ID
agm030596469
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
292.30
ų
Cell a
9.7444
Å
Cell b
9.7444
Å
Cell c
3.0783
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2VB2Os5
Ce
4.00 · 20.0%
V
2.00 · 10.0%
B
4.00 · 20.0%
Os
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-0.3363
eV/atom
Corrected total energy
-187.7055
eV
Raw total energy
-187.7055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0418
eV
DOS at Fermi level
7.6745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_47_spg127

Decomposition

Ce(BOs)2 CeOs2 Os VB

Computed at

2024-08-25 00:08:30.583622

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: agm030596469).

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 agm030596469
data_agm030596469
_cell_length_a     9.74442
_cell_length_b     9.74442
_cell_length_c     3.07832
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.29812
_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 0.82240 0.32240 0.00000 1.00000
  Ce2 Ce 0.17760 0.67760 0.00000 1.00000
  Ce3 Ce 0.67760 0.82240 0.00000 1.00000
  Ce4 Ce 0.32240 0.17760 0.00000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  B1 B 0.37861 0.87861 0.00000 1.00000
  B2 B 0.62139 0.12139 0.00000 1.00000
  B3 B 0.12139 0.37861 0.00000 1.00000
  B4 B 0.87861 0.62139 0.00000 1.00000
  Os1 Os 0.93214 0.78433 0.50000 1.00000
  Os2 Os 0.06786 0.21567 0.50000 1.00000
  Os3 Os 0.21567 0.93214 0.50000 1.00000
  Os4 Os 0.56786 0.28433 0.50000 1.00000
  Os5 Os 0.78433 0.06786 0.50000 1.00000
  Os6 Os 0.43214 0.71567 0.50000 1.00000
  Os7 Os 0.28433 0.43214 0.50000 1.00000
  Os8 Os 0.71567 0.56786 0.50000 1.00000
  Os9 Os 0.00000 0.50000 0.50000 1.00000
  Os10 Os 0.50000 0.00000 0.50000 1.00000
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