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La2Pm(Pr2Cd)2

Alexandria ALEX

Alex-ID: agm004569352 · Space group: P-1 (#2)

Basic Information

Formula
La2Pm(Pr2Cd)2
Alex-ID
agm004569352
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
303.66
ų
Cell a
6.3857
Å
Cell b
8.4374
Å
Cell c
6.8931
Å
α angle
112.91
°
β angle
117.38
°
γ angle
80.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm(Pr2Cd)2
La
2.00 · 22.2%
Pm
1.00 · 11.1%
Pr
4.00 · 44.4%
Cd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
-0.0470
eV/atom
Corrected total energy
-36.0114
eV
Raw total energy
-36.0114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3618
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2D4_225_spg2

Decomposition

LaPrCd LaPmCd Pr

Computed at

2022-06-19 12:03:35.648130

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: agm004569352).

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 agm004569352
data_agm004569352
_cell_length_a     6.38565
_cell_length_b     8.43744
_cell_length_c     6.89314
_cell_angle_alpha  112.91197
_cell_angle_beta   117.38445
_cell_angle_gamma  80.90705
_cell_volume       303.65598
_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 0.19569 0.82941 0.48562 1.00000
  La2 La 0.80431 0.17059 0.51438 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.59770 0.77264 0.01707 1.00000
  Pr2 Pr 0.69852 0.61860 0.46653 1.00000
  Pr3 Pr 0.40230 0.22736 0.98293 1.00000
  Pr4 Pr 0.30148 0.38140 0.53347 1.00000
  Cd1 Cd 0.86867 0.40685 0.05068 1.00000
  Cd2 Cd 0.13133 0.59315 0.94932 1.00000
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