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Ca2La2DyRh2

Alexandria ALEX

Alex-ID: agm022658209 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca2La2DyRh2
Alex-ID
agm022658209
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.94
ų
Cell a
6.5792
Å
Cell b
6.5792
Å
Cell c
9.9326
Å
α angle
67.69
°
β angle
112.31
°
γ angle
145.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2La2DyRh2
Ca
2.00 · 28.6%
La
2.00 · 28.6%
Dy
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.4397
eV/atom
Corrected total energy
-36.2435
eV
Raw total energy
-36.2435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_58_spg2

Decomposition

Ca2LaRh Dy5Rh3 La7Rh3 Ca

Computed at

2025-06-09 02:00:53

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: agm022658209).

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 agm022658209
data_agm022658209
_cell_length_a     6.57925
_cell_length_b     6.57925
_cell_length_c     9.93261
_cell_angle_alpha  67.69171
_cell_angle_beta   112.30829
_cell_angle_gamma  145.95267
_cell_volume       220.93709
_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 0.90807 0.09193 0.61487 1.00000
  Ca2 Ca 0.09193 0.90807 0.38513 1.00000
  La1 La 0.23129 0.76871 0.82553 1.00000
  La2 La 0.76871 0.23129 0.17447 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.41996 0.58004 0.14972 1.00000
  Rh2 Rh 0.58004 0.41996 0.85028 1.00000
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