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La2Pr2DyRh2

Alexandria ALEX

Alex-ID: agm017363866 · Space group: C2/m (#12)

Basic Information

Formula
La2Pr2DyRh2
Alex-ID
agm017363866
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.78
ų
Cell a
6.4510
Å
Cell b
6.4510
Å
Cell c
8.9669
Å
α angle
71.14
°
β angle
108.86
°
γ angle
144.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr2DyRh2
La
2.00 · 28.6%
Pr
2.00 · 28.6%
Dy
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.4937
eV/atom
Corrected total energy
-42.1850
eV
Raw total energy
-42.1850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_15_spg12

Decomposition

Pr3Rh Dy5Rh3 La7Rh3 Pr

Computed at

2025-04-19 03:56:04

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: agm017363866).

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 agm017363866
data_agm017363866
_cell_length_a     6.45099
_cell_length_b     6.45099
_cell_length_c     8.96689
_cell_angle_alpha  71.14184
_cell_angle_beta   108.85816
_cell_angle_gamma  144.71392
_cell_volume       202.78105
_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
  La1 La 0.66658 0.33342 0.30473 1.00000
  La2 La 0.33342 0.66658 0.69527 1.00000
  Pr1 Pr 0.87850 0.12150 0.07923 1.00000
  Pr2 Pr 0.12150 0.87850 0.92077 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.33642 0.66358 0.31486 1.00000
  Rh2 Rh 0.66358 0.33642 0.68514 1.00000
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