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Cr11Mo

Alexandria ALEX

Alex-ID: agm054530271 · Space group: R-3m (#166)

Basic Information

Formula
Cr11Mo
Alex-ID
agm054530271
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.71
ų
Cell a
8.3341
Å
Cell b
8.3341
Å
Cell c
8.3341
Å
α angle
32.75
°
β angle
32.75
°
γ angle
32.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr11Mo
Cr
11.00 · 91.7%
Mo
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2915
eV/atom
Formation energy
0.2915
eV/atom
Corrected total energy
-113.1900
eV
Raw total energy
-113.1900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
11.3860
Total magnetisation
2.4051
μB

Additional Information

Prototype ID

AB11_71_spg160

Decomposition

Mo Cr

Computed at

2024-10-14 11:08:00.463806

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: agm054530271).

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 agm054530271
data_agm054530271
_cell_length_a     8.33410
_cell_length_b     8.33410
_cell_length_c     8.33410
_cell_angle_alpha  32.75181
_cell_angle_beta   32.75181
_cell_angle_gamma  32.75181
_cell_volume       150.71156
_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 0.85499 0.85499 0.85499 1.00000
  Cr2 Cr 0.14501 0.14501 0.14501 1.00000
  Cr3 Cr 0.66772 0.66772 0.66772 1.00000
  Cr4 Cr 0.33228 0.33228 0.33228 1.00000
  Cr5 Cr 0.50000 0.50000 0.50000 1.00000
  Cr6 Cr 0.91790 0.41039 0.41039 1.00000
  Cr7 Cr 0.41039 0.41039 0.91790 1.00000
  Cr8 Cr 0.41039 0.91790 0.41039 1.00000
  Cr9 Cr 0.08210 0.58961 0.58961 1.00000
  Cr10 Cr 0.58961 0.08210 0.58961 1.00000
  Cr11 Cr 0.58961 0.58961 0.08210 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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