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Zr3Rh12W

Alexandria ALEX

Alex-ID: agm044380436 · Space group: P4/mmm (#123)

Basic Information

Formula
Zr3Rh12W
Alex-ID
agm044380436
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
244.99
ų
Cell a
3.9380
Å
Cell b
3.9380
Å
Cell c
15.7975
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Rh12W
Zr
3.00 · 18.8%
Rh
12.00 · 75.0%
W
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5854
eV/atom
Corrected total energy
-136.1805
eV
Raw total energy
-136.1805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Zr3Rh12W

Computed at

2025-03-01 01:01:19

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: agm044380436).

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 agm044380436
data_agm044380436
_cell_length_a     3.93803
_cell_length_b     3.93803
_cell_length_c     15.79749
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.98843
_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
  Zr1 Zr 0.50000 0.50000 0.24945 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.75055 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.24595 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.00000 0.00000 0.75405 1.00000
  Rh5 Rh 0.00000 0.50000 0.11701 1.00000
  Rh6 Rh 0.00000 0.50000 0.37328 1.00000
  Rh7 Rh 0.00000 0.50000 0.62672 1.00000
  Rh8 Rh 0.00000 0.50000 0.88299 1.00000
  Rh9 Rh 0.50000 0.00000 0.11701 1.00000
  Rh10 Rh 0.50000 0.00000 0.37328 1.00000
  Rh11 Rh 0.50000 0.00000 0.62672 1.00000
  Rh12 Rh 0.50000 0.00000 0.88299 1.00000
  W1 W 0.50000 0.50000 0.00000 1.00000
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