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InRhW2

Alexandria ALEX

Alex-ID: agm003848639 · Space group: C2/m (#12)

Basic Information

Formula
InRhW2
Alex-ID
agm003848639
Elements
3
Sites
4
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
66.42
ų
Cell a
5.1744
Å
Cell b
5.1744
Å
Cell c
4.6294
Å
α angle
77.77
°
β angle
77.77
°
γ angle
33.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InRhW2
In
1.00 · 25.0%
Rh
1.00 · 25.0%
W
2.00 · 50.0%

Energy & Stability

Energy above hull
0.3999
eV/atom
Formation energy
0.1958
eV/atom
Corrected total energy
-35.2443
eV
Raw total energy
-35.2443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1478
eV
DOS at Fermi level
1.9279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_0_spg8

Decomposition

InRh W

Computed at

2023-03-17 04:39:12.437696

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: agm003848639).

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 agm003848639
data_agm003848639
_cell_length_a     5.17439
_cell_length_b     5.17439
_cell_length_c     4.62942
_cell_angle_alpha  77.76875
_cell_angle_beta   77.76875
_cell_angle_gamma  33.32942
_cell_volume       66.41821
_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
  In1 In 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  W1 W 0.25817 0.25817 0.73734 1.00000
  W2 W 0.74183 0.74183 0.26266 1.00000
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