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La2Pm6Cd

Alexandria ALEX

Alex-ID: agm005679680 · Space group: P-1 (#2)

Basic Information

Formula
La2Pm6Cd
Alex-ID
agm005679680
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
611.25
ų
Cell a
6.7263
Å
Cell b
12.1396
Å
Cell c
10.6904
Å
α angle
46.74
°
β angle
100.29
°
γ angle
105.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm6Cd
La
4.00 · 22.2%
Pm
12.00 · 66.7%
Cd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.0184
eV/atom
Corrected total energy
-78.8961
eV
Raw total energy
-78.8960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
25.5268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2003_spg2

Decomposition

LaPmCd LaPm Pm

Computed at

2023-07-07 00:48:21.763869

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: agm005679680).

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 agm005679680
data_agm005679680
_cell_length_a     6.72630
_cell_length_b     12.13963
_cell_length_c     10.69037
_cell_angle_alpha  46.74107
_cell_angle_beta   100.28701
_cell_angle_gamma  105.92919
_cell_volume       611.24932
_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 0.19688 0.61843 0.04446 1.00000
  La2 La 0.36850 0.27687 0.22842 1.00000
  La3 La 0.80312 0.38157 0.95554 1.00000
  La4 La 0.63150 0.72313 0.77158 1.00000
  Pm1 Pm 0.69533 0.64220 0.49103 1.00000
  Pm2 Pm 0.88326 0.17523 0.42330 1.00000
  Pm3 Pm 0.30467 0.35780 0.50897 1.00000
  Pm4 Pm 0.11674 0.82477 0.57670 1.00000
  Pm5 Pm 0.00239 0.04797 0.12824 1.00000
  Pm6 Pm 0.72482 0.55814 0.22118 1.00000
  Pm7 Pm 0.99761 0.95203 0.87176 1.00000
  Pm8 Pm 0.27518 0.44186 0.77882 1.00000
  Pm9 Pm 0.18246 0.70646 0.32559 1.00000
  Pm10 Pm 0.53610 0.99300 0.29567 1.00000
  Pm11 Pm 0.81754 0.29354 0.67441 1.00000
  Pm12 Pm 0.46390 0.00700 0.70433 1.00000
  Cd1 Cd 0.41781 0.13991 0.91516 1.00000
  Cd2 Cd 0.58219 0.86009 0.08484 1.00000
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