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ReClF3

Alexandria ALEX

Alex-ID: agm005803407 · Space group: Immm (#71)

Basic Information

Formula
ReClF3
Alex-ID
agm005803407
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
180.19
ų
Cell a
5.9250
Å
Cell b
6.2611
Å
Cell c
6.2611
Å
α angle
78.41
°
β angle
61.76
°
γ angle
61.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReClF3
Re
2.00 · 20.0%
Cl
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1317
eV/atom
Formation energy
-1.9249
eV/atom
Corrected total energy
-55.1761
eV
Raw total energy
-55.1761
eV

Electronic Structure

Indirect band gap
0.1994
eV
Direct band gap
0.3877
eV
DOS at Fermi level
0.7567
Total magnetisation
2.0011
μB

Additional Information

Prototype ID

ABC3_5301_spg74

Decomposition

ReCl3 Re ReF6

Computed at

2023-07-03 20:45:37.233648

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: agm005803407).

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 agm005803407
data_agm005803407
_cell_length_a     5.92497
_cell_length_b     6.26112
_cell_length_c     6.26112
_cell_angle_alpha  78.40926
_cell_angle_beta   61.76067
_cell_angle_gamma  61.76066
_cell_volume       180.19006
_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
  Re1 Re 0.29453 1.00000 1.00000 1.00000
  Re2 Re 0.70547 0.00000 0.00000 1.00000
  Cl1 Cl 0.21578 0.78422 0.78422 1.00000
  Cl2 Cl 0.78422 0.21578 0.21578 1.00000
  F1 F 0.71454 0.78546 0.78546 1.00000
  F2 F 0.28546 0.21454 0.21454 1.00000
  F3 F 0.26969 0.75670 0.24330 1.00000
  F4 F 0.73031 0.75670 0.24330 1.00000
  F5 F 0.73031 0.24330 0.75670 1.00000
  F6 F 0.26969 0.24330 0.75670 1.00000
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