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Ca(La2Rh)4

Alexandria ALEX

Alex-ID: agm006052182 · Space group: C2/m (#12)

Basic Information

Formula
Ca(La2Rh)4
Alex-ID
agm006052182
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
443.86
ų
Cell a
4.2236
Å
Cell b
10.3800
Å
Cell c
10.6109
Å
α angle
81.85
°
β angle
78.52
°
γ angle
78.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(La2Rh)4
Ca
1.00 · 7.7%
La
8.00 · 61.5%
Rh
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.5159
eV/atom
Corrected total energy
-77.5339
eV
Raw total energy
-77.5339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.8904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1_spg8

Decomposition

La5Rh3 Ca2LaRh La7Rh3

Computed at

2023-08-30 11:47:24.985290

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: agm006052182).

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 agm006052182
data_agm006052182
_cell_length_a     4.22361
_cell_length_b     10.38001
_cell_length_c     10.61088
_cell_angle_alpha  81.85366
_cell_angle_beta   78.52021
_cell_angle_gamma  78.26129
_cell_volume       443.86170
_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 0.51581 0.00169 0.96670 1.00000
  La1 La 0.14857 0.32534 0.37753 1.00000
  La2 La 0.55712 0.65893 0.22682 1.00000
  La3 La 0.47427 0.34455 0.70691 1.00000
  La4 La 0.88289 0.67805 0.55618 1.00000
  La5 La 0.85001 0.99418 0.30580 1.00000
  La6 La 0.22338 0.65882 0.89441 1.00000
  La7 La 0.18145 0.00921 0.62789 1.00000
  La8 La 0.80799 0.34459 0.03944 1.00000
  Rh1 Rh 0.37036 0.83235 0.42693 1.00000
  Rh2 Rh 0.85173 0.50420 0.79235 1.00000
  Rh3 Rh 0.17965 0.49917 0.14153 1.00000
  Rh4 Rh 0.66107 0.17099 0.50687 1.00000
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