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Cr11H4

Alexandria ALEX

Alex-ID: agm091090692 · Space group: C2/m (#12)

Basic Information

Formula
Cr11H4
Alex-ID
agm091090692
Elements
2
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.73
ų
Cell a
4.0602
Å
Cell b
4.7689
Å
Cell c
7.9671
Å
α angle
95.66
°
β angle
90.03
°
γ angle
115.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr11H4
Cr
11.00 · 73.3%
H
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
0.0697
eV/atom
Corrected total energy
-117.7706
eV
Raw total energy
-117.7706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
11.0672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B11_165_spg12

Decomposition

CrH Cr

Computed at

2025-05-26 22:22:31

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: agm091090692).

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 agm091090692
data_agm091090692
_cell_length_a     4.06019
_cell_length_b     4.76889
_cell_length_c     7.96706
_cell_angle_alpha  95.65598
_cell_angle_beta   90.03132
_cell_angle_gamma  115.21166
_cell_volume       138.73347
_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 0.72999 0.45958 0.08510 1.00000
  Cr2 Cr 0.27002 0.54043 0.91490 1.00000
  Cr3 Cr 0.19278 0.38474 0.24443 1.00000
  Cr4 Cr 0.80722 0.61526 0.75557 1.00000
  Cr5 Cr 0.93890 0.87769 0.33816 1.00000
  Cr6 Cr 0.06110 0.12231 0.66185 1.00000
  Cr7 Cr 0.46531 0.93029 0.16777 1.00000
  Cr8 Cr 0.53468 0.06971 0.83223 1.00000
  Cr9 Cr 0.62919 0.25820 0.44209 1.00000
  Cr10 Cr 0.37081 0.74180 0.55791 1.00000
  Cr11 Cr 0.00000 0.00000 1.00000 1.00000
  H1 H 0.54416 0.57607 0.39558 1.00000
  H2 H 0.45583 0.42392 0.60442 1.00000
  H3 H 0.96803 0.42423 0.60476 1.00000
  H4 H 0.03197 0.57576 0.39524 1.00000
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