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La5Pm5Dy

Alexandria ALEX

Alex-ID: agm003674466 · Space group: Immm (#71)

Basic Information

Formula
La5Pm5Dy
Alex-ID
agm003674466
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
396.57
ų
Cell a
6.1737
Å
Cell b
10.1737
Å
Cell c
7.1489
Å
α angle
110.95
°
β angle
90.00
°
γ angle
107.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pm5Dy
La
5.00 · 45.5%
Pm
5.00 · 45.5%
Dy
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2324
eV/atom
Formation energy
0.2236
eV/atom
Corrected total energy
-50.5340
eV
Raw total energy
-50.5340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3203
Total magnetisation
-0.0050
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Pm3Dy5 LaPm LaDy4

Computed at

2022-04-09 14:05:53.240583

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: agm003674466).

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 agm003674466
data_agm003674466
_cell_length_a     6.17369
_cell_length_b     10.17370
_cell_length_c     7.14886
_cell_angle_alpha  110.95290
_cell_angle_beta   90.00000
_cell_angle_gamma  107.66278
_cell_volume       396.57484
_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 0.82559 0.65119 0.06827 1.00000
  La2 La 0.82611 0.65222 0.58222 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
  La4 La 0.17389 0.34778 0.41778 1.00000
  La5 La 0.17441 0.34881 0.93173 1.00000
  Pm1 Pm 0.66861 0.33723 0.16646 1.00000
  Pm2 Pm 0.62411 0.24822 0.62169 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.37589 0.75178 0.37831 1.00000
  Pm5 Pm 0.33139 0.66277 0.83354 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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