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CrCu3AsH6

Alexandria ALEX

Alex-ID: agm006759965 · Space group: R3 (#146)

Basic Information

Formula
CrCu3AsH6
Alex-ID
agm006759965
Elements
4
Sites
11
Space group
R3 (#146)
Crystal system
trigonal
Volume
98.66
ų
Cell a
4.7724
Å
Cell b
4.7724
Å
Cell c
4.7724
Å
α angle
103.06
°
β angle
103.06
°
γ angle
103.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCu3AsH6
Cr
1.00 · 9.1%
Cu
3.00 · 27.3%
As
1.00 · 9.1%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2514
eV/atom
Formation energy
0.1881
eV/atom
Corrected total energy
-44.1226
eV
Raw total energy
-44.1226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3839
eV
DOS at Fermi level
1.4491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_123_spg166

Decomposition

Cr5As4 CrH AsH9 Cu

Computed at

2024-01-27 23:18:14.251530

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: agm006759965).

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 agm006759965
data_agm006759965
_cell_length_a     4.77236
_cell_length_b     4.77236
_cell_length_c     4.77236
_cell_angle_alpha  103.05578
_cell_angle_beta   103.05578
_cell_angle_gamma  103.05578
_cell_volume       98.65621
_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 0.52378 0.52378 0.52378 1.00000
  Cu1 Cu 0.95638 0.45080 0.05509 1.00000
  Cu2 Cu 0.05509 0.95638 0.45080 1.00000
  Cu3 Cu 0.45080 0.05509 0.95638 1.00000
  As1 As 0.89833 0.89833 0.89833 1.00000
  H1 H 0.17637 0.33112 0.52263 1.00000
  H2 H 0.33112 0.52263 0.17637 1.00000
  H3 H 0.60677 0.30592 0.74334 1.00000
  H4 H 0.30592 0.74334 0.60677 1.00000
  H5 H 0.74334 0.60677 0.30592 1.00000
  H6 H 0.52263 0.17637 0.33112 1.00000
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