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La7(PmCd)2

Alexandria ALEX

Alex-ID: agm005570528 · Space group: Imm2 (#44)

Basic Information

Formula
La7(PmCd)2
Alex-ID
agm005570528
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
388.01
ų
Cell a
3.7527
Å
Cell b
10.8060
Å
Cell c
10.8060
Å
α angle
64.80
°
β angle
80.00
°
γ angle
80.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7(PmCd)2
La
7.00 · 63.6%
Pm
2.00 · 18.2%
Cd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
-0.0026
eV/atom
Corrected total energy
-45.8691
eV
Raw total energy
-45.8691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
13.9021
Total magnetisation
0.1630
μB

Additional Information

Prototype ID

A2B2C7_82_spg44

Decomposition

La7Pm LaPm LaCd

Computed at

2023-06-04 01:35:53.892787

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: agm005570528).

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 agm005570528
data_agm005570528
_cell_length_a     3.75274
_cell_length_b     10.80599
_cell_length_c     10.80599
_cell_angle_alpha  64.79657
_cell_angle_beta   80.00038
_cell_angle_gamma  80.00038
_cell_volume       388.01349
_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 0.82114 0.02517 0.33254 1.00000
  La2 La 0.84922 0.46843 0.83312 1.00000
  La3 La 0.50000 0.03772 0.96228 1.00000
  La4 La 0.60554 0.49124 0.29767 1.00000
  La5 La 0.39446 0.70233 0.50876 1.00000
  La6 La 0.17886 0.66746 0.97483 1.00000
  La7 La 0.15078 0.16688 0.53157 1.00000
  Pm1 Pm 0.72123 0.86149 0.69605 1.00000
  Pm2 Pm 0.27877 0.30395 0.13851 1.00000
  Cd1 Cd 1.00000 0.78774 0.21226 1.00000
  Cd2 Cd 0.50000 0.34147 0.65853 1.00000
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