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CaIn3Rh

Alexandria ALEX

Alex-ID: agm003720187 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CaIn3Rh
Alex-ID
agm003720187
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
244.31
ų
Cell a
5.8640
Å
Cell b
6.9360
Å
Cell c
6.9360
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaIn3Rh
Ca
2.00 · 20.0%
In
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.3257
eV/atom
Corrected total energy
-38.5815
eV
Raw total energy
-38.5815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
5.1141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4415_spg194

Decomposition

CaIn4Rh CaIn2Rh

Computed at

2022-04-29 22:48:41.365263

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: agm003720187).

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 agm003720187
data_agm003720187
_cell_length_a     5.86402
_cell_length_b     6.93605
_cell_length_c     6.93604
_cell_angle_alpha  120.00114
_cell_angle_beta   89.99930
_cell_angle_gamma  90.00043
_cell_volume       244.31169
_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 0.74989 0.66675 0.33342 1.00000
  Ca2 Ca 0.25011 0.33325 0.66661 1.00000
  In1 In 0.75003 0.62809 0.81406 1.00000
  In2 In 0.24998 0.81402 0.62810 1.00000
  In3 In 0.24997 0.37191 0.18594 1.00000
  In4 In 0.75002 0.18598 0.37190 1.00000
  In5 In 0.24995 0.81400 0.18590 1.00000
  In6 In 0.75005 0.18600 0.81410 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
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