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La2Pm(PrRh)2

Alexandria ALEX

Alex-ID: agm025285089 · Space group: C2/m (#12)

Basic Information

Formula
La2Pm(PrRh)2
Alex-ID
agm025285089
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.70
ų
Cell a
6.5130
Å
Cell b
6.5130
Å
Cell c
9.3175
Å
α angle
67.44
°
β angle
112.56
°
γ angle
144.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm(PrRh)2
La
2.00 · 28.6%
Pm
1.00 · 14.3%
Pr
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.4731
eV/atom
Corrected total energy
-42.1881
eV
Raw total energy
-42.1881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0916
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Pm7Rh3 Pr3Rh Pr7Rh3 La7Rh3

Computed at

2025-04-19 03:59:04

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: agm025285089).

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 agm025285089
data_agm025285089
_cell_length_a     6.51304
_cell_length_b     6.51304
_cell_length_c     9.31746
_cell_angle_alpha  67.44072
_cell_angle_beta   112.55928
_cell_angle_gamma  144.97129
_cell_volume       207.69731
_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 0.32984 0.67016 0.19037 1.00000
  La2 La 0.67016 0.32984 0.80963 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.88535 0.11465 0.57892 1.00000
  Pr2 Pr 0.11465 0.88535 0.42108 1.00000
  Rh1 Rh 0.32285 0.67715 0.76409 1.00000
  Rh2 Rh 0.67715 0.32285 0.23591 1.00000
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