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Ca12Cr6H

Alexandria ALEX

Alex-ID: agm006574512 · Space group: R-3 (#148)

Basic Information

Formula
Ca12Cr6H
Alex-ID
agm006574512
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
575.55
ų
Cell a
8.3185
Å
Cell b
8.3185
Å
Cell c
8.3185
Å
α angle
89.51
°
β angle
89.51
°
γ angle
89.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca12Cr6H
Ca
12.00 · 63.2%
Cr
6.00 · 31.6%
H
1.00 · 5.3%

Energy & Stability

Energy above hull
0.5333
eV/atom
Formation energy
0.4815
eV/atom
Corrected total energy
-75.8569
eV
Raw total energy
-75.8569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1912
Total magnetisation
27.8604
μB

Additional Information

Prototype ID

AB6C12_152_spg148

Decomposition

Ca Cr CaH2

Computed at

2024-05-29 11:29:13.255333

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: agm006574512).

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 agm006574512
data_agm006574512
_cell_length_a     8.31847
_cell_length_b     8.31847
_cell_length_c     8.31847
_cell_angle_alpha  89.51041
_cell_angle_beta   89.51041
_cell_angle_gamma  89.51041
_cell_volume       575.55043
_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
  Ca1 Ca 0.49915 0.36316 0.14708 1.00000
  Ca2 Ca 0.36316 0.14708 0.49915 1.00000
  Ca3 Ca 0.14708 0.49915 0.36316 1.00000
  Ca4 Ca 0.50085 0.63684 0.85292 1.00000
  Ca5 Ca 0.63684 0.85292 0.50085 1.00000
  Ca6 Ca 0.85292 0.50085 0.63684 1.00000
  Ca7 Ca 0.69891 0.95587 0.06563 1.00000
  Ca8 Ca 0.93437 0.30109 0.04413 1.00000
  Ca9 Ca 0.04413 0.93437 0.30109 1.00000
  Ca10 Ca 0.30109 0.04413 0.93437 1.00000
  Ca11 Ca 0.06563 0.69891 0.95587 1.00000
  Ca12 Ca 0.95587 0.06563 0.69891 1.00000
  Cr1 Cr 0.76201 0.22057 0.39298 1.00000
  Cr2 Cr 0.77943 0.60702 0.23799 1.00000
  Cr3 Cr 0.60702 0.23799 0.77943 1.00000
  Cr4 Cr 0.23799 0.77943 0.60702 1.00000
  Cr5 Cr 0.22057 0.39298 0.76201 1.00000
  Cr6 Cr 0.39298 0.76201 0.22057 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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