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Ca8CrFe2Rh

Alexandria ALEX

Alex-ID: agm013350892 · Space group: P-1 (#2)

Basic Information

Formula
Ca8CrFe2Rh
Alex-ID
agm013350892
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
362.73
ų
Cell a
6.9554
Å
Cell b
7.2869
Å
Cell c
7.5813
Å
α angle
93.24
°
β angle
107.53
°
γ angle
96.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8CrFe2Rh
Ca
8.00 · 66.7%
Cr
1.00 · 8.3%
Fe
2.00 · 16.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3597
eV/atom
Formation energy
0.2441
eV/atom
Corrected total energy
-46.9874
eV
Raw total energy
-46.9874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
11.6656
Total magnetisation
-0.4790
μB

Additional Information

Prototype ID

ABC2D8_1077_spg2

Decomposition

Ca5Rh CrFe11 Ca Cr

Computed at

2024-06-24 11:43:09.948899

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: agm013350892).

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 agm013350892
data_agm013350892
_cell_length_a     6.95544
_cell_length_b     7.28689
_cell_length_c     7.58128
_cell_angle_alpha  93.24191
_cell_angle_beta   107.53243
_cell_angle_gamma  96.10339
_cell_volume       362.72625
_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 0.75014 0.75895 0.19631 1.00000
  Ca2 Ca 0.10061 0.73164 0.67665 1.00000
  Ca3 Ca 0.74388 0.35224 0.82342 1.00000
  Ca4 Ca 0.24986 0.24105 0.80369 1.00000
  Ca5 Ca 0.89939 0.26836 0.32335 1.00000
  Ca6 Ca 0.25612 0.64776 0.17658 1.00000
  Ca7 Ca 0.60190 0.84768 0.68980 1.00000
  Ca8 Ca 0.39810 0.15232 0.31020 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.36364 0.48007 0.53538 1.00000
  Fe2 Fe 0.63636 0.51993 0.46462 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
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