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La2Pm(CdSn)2

Alexandria ALEX

Alex-ID: agm004548422 · Space group: R-3m (#166)

Basic Information

Formula
La2Pm(CdSn)2
Alex-ID
agm004548422
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.69
ų
Cell a
4.9834
Å
Cell b
4.9834
Å
Cell c
9.8092
Å
α angle
75.28
°
β angle
75.28
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm(CdSn)2
La
2.00 · 28.6%
Pm
1.00 · 14.3%
Cd
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2674
eV/atom
Formation energy
-0.3679
eV/atom
Corrected total energy
-27.0335
eV
Raw total energy
-27.0335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9302
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

La3(Cd2Sn)2 La2Pm3Sn4 LaCd2

Computed at

2022-06-22 01:52:53.252675

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: agm004548422).

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 agm004548422
data_agm004548422
_cell_length_a     4.98337
_cell_length_b     4.98337
_cell_length_c     9.80916
_cell_angle_alpha  75.28469
_cell_angle_beta   75.28469
_cell_angle_gamma  60.00000
_cell_volume       201.68533
_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 0.13295 0.13295 0.60115 1.00000
  La2 La 0.86705 0.86705 0.39885 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.58734 0.58734 0.23799 1.00000
  Cd2 Cd 0.41266 0.41266 0.76201 1.00000
  Sn1 Sn 0.73087 0.73087 0.80740 1.00000
  Sn2 Sn 0.26913 0.26913 0.19260 1.00000
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