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Cr6As2H5

Alexandria ALEX

Alex-ID: agm073028840 · Space group: P-4m2 (#115)

Basic Information

Formula
Cr6As2H5
Alex-ID
agm073028840
Elements
3
Sites
13
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
118.54
ų
Cell a
4.7583
Å
Cell b
4.7583
Å
Cell c
5.2354
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr6As2H5
Cr
6.00 · 46.2%
As
2.00 · 15.4%
H
5.00 · 38.5%

Energy & Stability

Energy above hull
0.2462
eV/atom
Formation energy
0.1157
eV/atom
Corrected total energy
-81.7339
eV
Raw total energy
-81.7338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
10.7668
Total magnetisation
5.5012
μB

Additional Information

Prototype ID

A2B5C6_233_spg115

Decomposition

AsH9 Cr5As4 CrH

Computed at

2024-10-28 23:31:13

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: agm073028840).

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 agm073028840
data_agm073028840
_cell_length_a     4.75831
_cell_length_b     4.75831
_cell_length_c     5.23538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       118.53696
_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 0.26941 0.50000 0.78235 1.00000
  Cr2 Cr 0.50000 0.73059 0.21765 1.00000
  Cr3 Cr 0.73059 0.50000 0.78235 1.00000
  Cr4 Cr 0.50000 0.26941 0.21765 1.00000
  Cr5 Cr 0.00000 0.00000 0.00000 1.00000
  Cr6 Cr 0.00000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.50000 0.22207 1.00000
  As2 As 0.50000 0.00000 0.77793 1.00000
  H1 H 0.00000 0.25341 0.73623 1.00000
  H2 H 0.25341 0.00000 0.26377 1.00000
  H3 H 0.00000 0.74659 0.73623 1.00000
  H4 H 0.74659 0.00000 0.26377 1.00000
  H5 H 0.50000 0.50000 0.50000 1.00000
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