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Cr4Re3Os

Alexandria ALEX

Alex-ID: agm045972720 · Space group: Pmmm (#47)

Basic Information

Formula
Cr4Re3Os
Alex-ID
agm045972720
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
106.42
ų
Cell a
2.9743
Å
Cell b
4.2328
Å
Cell c
8.4528
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4Re3Os
Cr
4.00 · 50.0%
Re
3.00 · 37.5%
Os
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
0.0793
eV/atom
Corrected total energy
-86.4335
eV
Raw total energy
-86.4335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1488
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C4_311_spg25

Decomposition

ReOs Cr Cr7Re6

Computed at

2024-10-21 15:19:19.342082

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: agm045972720).

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 agm045972720
data_agm045972720
_cell_length_a     2.97428
_cell_length_b     4.23279
_cell_length_c     8.45279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.41660
_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
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.74284 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.25716 1.00000
  Re1 Re 0.50000 0.50000 0.24442 1.00000
  Re2 Re 0.50000 0.00000 0.50000 1.00000
  Re3 Re 0.50000 0.50000 0.75558 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
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