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La5PmDy

Alexandria ALEX

Alex-ID: agm005747643 · Space group: C2/c (#15)

Basic Information

Formula
La5PmDy
Alex-ID
agm005747643
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
504.08
ų
Cell a
7.0343
Å
Cell b
7.0343
Å
Cell c
13.8796
Å
α angle
62.73
°
β angle
62.73
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5PmDy
La
10.00 · 71.4%
Pm
2.00 · 14.3%
Dy
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1387
eV/atom
Formation energy
0.1341
eV/atom
Corrected total energy
-66.1062
eV
Raw total energy
-66.1062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
19.9712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_512_spg15

Decomposition

La7Dy La2PmDy LaPm

Computed at

2023-07-14 08:03:48.947840

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: agm005747643).

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 agm005747643
data_agm005747643
_cell_length_a     7.03427
_cell_length_b     7.03427
_cell_length_c     13.87958
_cell_angle_alpha  62.73301
_cell_angle_beta   62.73300
_cell_angle_gamma  59.84312
_cell_volume       504.08066
_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 0.16350 0.39949 0.74922 1.00000
  La2 La 0.65981 0.68807 0.49827 1.00000
  La3 La 0.39949 0.16350 0.24922 1.00000
  La4 La 0.17040 0.82960 0.75000 1.00000
  La5 La 0.31193 0.34019 0.00173 1.00000
  La6 La 0.68807 0.65981 0.99827 1.00000
  La7 La 0.82960 0.17040 0.25000 1.00000
  La8 La 0.60051 0.83650 0.75078 1.00000
  La9 La 0.34019 0.31193 0.50173 1.00000
  La10 La 0.83650 0.60051 0.25078 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.72220 0.27780 0.75000 1.00000
  Dy2 Dy 0.27780 0.72220 0.25000 1.00000
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