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Ca6La8Rh

Alexandria ALEX

Alex-ID: agm072147120 · Space group: R-3 (#148)

Basic Information

Formula
Ca6La8Rh
Alex-ID
agm072147120
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
572.82
ų
Cell a
8.6503
Å
Cell b
8.6503
Å
Cell c
8.6503
Å
α angle
72.50
°
β angle
72.50
°
γ angle
72.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6La8Rh
Ca
6.00 · 40.0%
La
8.00 · 53.3%
Rh
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.0437
eV/atom
Corrected total energy
-59.4391
eV
Raw total energy
-59.4391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6707
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

La7Rh3 Ca La

Computed at

2024-10-05 12:32:50.541129

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: agm072147120).

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 agm072147120
data_agm072147120
_cell_length_a     8.65032
_cell_length_b     8.65032
_cell_length_c     8.65032
_cell_angle_alpha  72.50116
_cell_angle_beta   72.50116
_cell_angle_gamma  72.50116
_cell_volume       572.81518
_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 0.82364 0.54036 0.39480 1.00000
  Ca2 Ca 0.54036 0.39480 0.82364 1.00000
  Ca3 Ca 0.39480 0.82364 0.54036 1.00000
  Ca4 Ca 0.17636 0.45964 0.60520 1.00000
  Ca5 Ca 0.45964 0.60520 0.17636 1.00000
  Ca6 Ca 0.60520 0.17636 0.45964 1.00000
  La1 La 0.76219 0.76219 0.76219 1.00000
  La2 La 0.23781 0.23781 0.23781 1.00000
  La3 La 0.10368 0.66166 0.96908 1.00000
  La4 La 0.66166 0.96908 0.10368 1.00000
  La5 La 0.96908 0.10368 0.66166 1.00000
  La6 La 0.89632 0.33834 0.03092 1.00000
  La7 La 0.33834 0.03092 0.89632 1.00000
  La8 La 0.03092 0.89632 0.33834 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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