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Ca2La(PrRh)2

Alexandria ALEX

Alex-ID: agm024094508 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca2La(PrRh)2
Alex-ID
agm024094508
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.65
ų
Cell a
6.6820
Å
Cell b
6.6820
Å
Cell c
9.9579
Å
α angle
66.59
°
β angle
113.41
°
γ angle
146.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2La(PrRh)2
Ca
2.00 · 28.6%
La
1.00 · 14.3%
Pr
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-0.3772
eV/atom
Corrected total energy
-35.8429
eV
Raw total energy
-35.8429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_58_spg2

Decomposition

Ca2LaRh Pr5Rh3 Pr7Rh3

Computed at

2025-04-30 10:16:33

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: agm024094508).

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 agm024094508
data_agm024094508
_cell_length_a     6.68203
_cell_length_b     6.68203
_cell_length_c     9.95790
_cell_angle_alpha  66.59043
_cell_angle_beta   113.40957
_cell_angle_gamma  146.08845
_cell_volume       225.64690
_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 0.90746 0.09254 0.61036 1.00000
  Ca2 Ca 0.09254 0.90746 0.38964 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.22963 0.77037 0.82565 1.00000
  Pr2 Pr 0.77037 0.22963 0.17435 1.00000
  Rh1 Rh 0.42400 0.57600 0.15025 1.00000
  Rh2 Rh 0.57600 0.42400 0.84975 1.00000
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