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La(PmDy)3

Alexandria ALEX

Alex-ID: agm005877861 · Space group: R-3 (#148)

Basic Information

Formula
La(PmDy)3
Alex-ID
agm005877861
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
491.95
ų
Cell a
8.9742
Å
Cell b
8.9742
Å
Cell c
8.9742
Å
α angle
58.37
°
β angle
58.37
°
γ angle
58.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(PmDy)3
La
2.00 · 14.3%
Pm
6.00 · 42.9%
Dy
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2052
eV/atom
Formation energy
0.1985
eV/atom
Corrected total energy
-63.2016
eV
Raw total energy
-63.2016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8520
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_323_spg148

Decomposition

Pm3Dy5 LaPm Pm

Computed at

2023-08-06 03:41:42.683010

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: agm005877861).

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 agm005877861
data_agm005877861
_cell_length_a     8.97420
_cell_length_b     8.97420
_cell_length_c     8.97420
_cell_angle_alpha  58.36650
_cell_angle_beta   58.36650
_cell_angle_gamma  58.36649
_cell_volume       491.94862
_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 0.34714 0.34714 0.34714 1.00000
  La2 La 0.65286 0.65286 0.65286 1.00000
  Pm1 Pm 0.72331 0.56820 0.06854 1.00000
  Pm2 Pm 0.06854 0.72331 0.56820 1.00000
  Pm3 Pm 0.56820 0.06854 0.72331 1.00000
  Pm4 Pm 0.43180 0.93146 0.27669 1.00000
  Pm5 Pm 0.93146 0.27669 0.43180 1.00000
  Pm6 Pm 0.27669 0.43180 0.93146 1.00000
  Dy1 Dy 0.71521 0.17182 0.93637 1.00000
  Dy2 Dy 0.17182 0.93637 0.71521 1.00000
  Dy3 Dy 0.93637 0.71521 0.17182 1.00000
  Dy4 Dy 0.06363 0.28479 0.82818 1.00000
  Dy5 Dy 0.82818 0.06363 0.28479 1.00000
  Dy6 Dy 0.28479 0.82818 0.06363 1.00000
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