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La2Pm(ThRh)2

Alexandria ALEX

Alex-ID: agm025734065 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Pm(ThRh)2
Alex-ID
agm025734065
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.61
ų
Cell a
6.5770
Å
Cell b
6.5770
Å
Cell c
9.1072
Å
α angle
66.69
°
β angle
113.31
°
γ angle
145.39
°

Composition

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

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.4986
eV/atom
Corrected total energy
-47.6436
eV
Raw total energy
-47.6436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_489_spg2

Decomposition

La7Pm LaPm ThRh

Computed at

2025-06-27 06:18:10

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: agm025734065).

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 agm025734065
data_agm025734065
_cell_length_a     6.57697
_cell_length_b     6.57697
_cell_length_c     9.10715
_cell_angle_alpha  66.68727
_cell_angle_beta   113.31273
_cell_angle_gamma  145.39295
_cell_volume       203.61220
_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 0.66119 0.33881 0.30562 1.00000
  La2 La 0.33881 0.66119 0.69438 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.11632 0.88368 0.93781 1.00000
  Th2 Th 0.88368 0.11632 0.06219 1.00000
  Rh1 Rh 0.66142 0.33858 0.75619 1.00000
  Rh2 Rh 0.33858 0.66142 0.24381 1.00000
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