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CaLu2Rh3

Alexandria ALEX

Alex-ID: agm090895306 · Space group: P-3m1 (#164)

Basic Information

Formula
CaLu2Rh3
Alex-ID
agm090895306
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
114.21
ų
Cell a
4.7515
Å
Cell b
4.7515
Å
Cell c
5.8411
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLu2Rh3
Ca
1.00 · 16.7%
Lu
2.00 · 33.3%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.8056
eV/atom
Corrected total energy
-37.9321
eV
Raw total energy
-37.9321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

CaLuRh2 LuRh

Computed at

2025-04-16 10:23:52

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: agm090895306).

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 agm090895306
data_agm090895306
_cell_length_a     4.75153
_cell_length_b     4.75153
_cell_length_c     5.84107
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       114.20608
_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 0.00000 0.00000 0.50000 1.00000
  Lu1 Lu 0.33333 0.66667 0.82980 1.00000
  Lu2 Lu 0.66667 0.33333 0.17020 1.00000
  Rh1 Rh 0.33333 0.66667 0.31864 1.00000
  Rh2 Rh 0.66667 0.33333 0.68136 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
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