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La3Pm4Dy3

Alexandria ALEX

Alex-ID: agm005689172 · Space group: Amm2 (#38)

Basic Information

Formula
La3Pm4Dy3
Alex-ID
agm005689172
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
351.44
ų
Cell a
3.8213
Å
Cell b
9.5900
Å
Cell c
9.5900
Å
α angle
89.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm4Dy3
La
3.00 · 30.0%
Pm
4.00 · 40.0%
Dy
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
0.0848
eV/atom
Corrected total energy
-46.7477
eV
Raw total energy
-46.7477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
12.5147
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Pm3Dy5 LaPm LaDy4

Computed at

2023-06-29 08:35:10.185307

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: agm005689172).

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 agm005689172
data_agm005689172
_cell_length_a     3.82134
_cell_length_b     9.59003
_cell_length_c     9.59003
_cell_angle_alpha  89.70095
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.43908
_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 0.00000 0.50627 0.00362 1.00000
  La2 La 0.00000 0.99638 0.49373 1.00000
  La3 La 0.50000 0.17085 0.82915 1.00000
  Pm1 Pm 0.00000 0.62694 0.37306 1.00000
  Pm2 Pm 0.00000 0.37581 0.62419 1.00000
  Pm3 Pm 0.00000 0.86829 0.87519 1.00000
  Pm4 Pm 0.00000 0.12481 0.13171 1.00000
  Dy1 Dy 0.50000 0.82871 0.17129 1.00000
  Dy2 Dy 0.50000 0.33121 0.32928 1.00000
  Dy3 Dy 0.50000 0.67072 0.66879 1.00000
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