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Cr2Rh8W

Alexandria ALEX

Alex-ID: agm005991777 · Space group: Immm (#71)

Basic Information

Formula
Cr2Rh8W
Alex-ID
agm005991777
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
157.02
ų
Cell a
4.0069
Å
Cell b
6.4741
Å
Cell c
7.1505
Å
α angle
116.92
°
β angle
106.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Rh8W
Cr
2.00 · 18.2%
Rh
8.00 · 72.7%
W
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-0.0388
eV/atom
Corrected total energy
-91.4388
eV
Raw total energy
-91.4388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
10.3604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Cr4Rh15W Rh3W CrRh2

Computed at

2023-09-26 13:10:11

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: agm005991777).

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 agm005991777
data_agm005991777
_cell_length_a     4.00686
_cell_length_b     6.47413
_cell_length_c     7.15055
_cell_angle_alpha  116.91714
_cell_angle_beta   106.27085
_cell_angle_gamma  90.00000
_cell_volume       157.01871
_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 0.20079 0.70079 0.40158 1.00000
  Cr2 Cr 0.79921 0.29921 0.59842 1.00000
  Rh1 Rh 0.65312 0.86358 0.30624 1.00000
  Rh2 Rh 0.34688 0.55734 0.69376 1.00000
  Rh3 Rh 0.15529 0.15529 0.31058 1.00000
  Rh4 Rh 1.00000 0.29617 1.00000 1.00000
  Rh5 Rh 0.84471 0.84471 0.68942 1.00000
  Rh6 Rh 0.65312 0.44266 0.30624 1.00000
  Rh7 Rh 0.34688 0.13642 0.69376 1.00000
  Rh8 Rh 0.00000 0.70383 0.00000 1.00000
  W1 W 0.50000 0.00000 0.00000 1.00000
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