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La4Pm3Dy

Alexandria ALEX

Alex-ID: agm003552307 · Space group: Pmn2_1 (#31)

Basic Information

Formula
La4Pm3Dy
Alex-ID
agm003552307
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
565.40
ų
Cell a
7.3968
Å
Cell b
6.4094
Å
Cell c
11.9260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pm3Dy
La
8.00 · 50.0%
Pm
6.00 · 37.5%
Dy
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
0.0066
eV/atom
Corrected total energy
-77.0254
eV
Raw total energy
-77.0254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
21.4894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_266_spg51

Decomposition

La2PmDy LaPm

Computed at

2022-03-22 17:03:47.694460

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: agm003552307).

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 agm003552307
data_agm003552307
_cell_length_a     7.39684
_cell_length_b     6.40941
_cell_length_c     11.92599
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       565.40343
_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 0.18856 0.83348 0.00000 1.00000
  La2 La 0.43953 0.33269 0.00000 1.00000
  La3 La 0.94000 0.00267 0.24762 1.00000
  La4 La 0.44000 0.99733 0.25238 1.00000
  La5 La 0.93953 0.66731 0.50000 1.00000
  La6 La 0.68856 0.16652 0.50000 1.00000
  La7 La 0.44000 0.99733 0.74762 1.00000
  La8 La 0.94000 0.00267 0.75238 1.00000
  Pm1 Pm 0.69125 0.83340 0.00000 1.00000
  Pm2 Pm 0.18887 0.49916 0.25057 1.00000
  Pm3 Pm 0.68887 0.50084 0.24943 1.00000
  Pm4 Pm 0.19125 0.16660 0.50000 1.00000
  Pm5 Pm 0.68887 0.50084 0.75057 1.00000
  Pm6 Pm 0.18887 0.49916 0.74943 1.00000
  Dy1 Dy 0.93819 0.33392 0.00000 1.00000
  Dy2 Dy 0.43819 0.66608 0.50000 1.00000
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