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HEAS Data Platform · Materials Science Database

La5Pm8Dy

Alexandria ALEX

Alex-ID: agm006111663 · Space group: I-4 (#82)

Basic Information

Formula
La5Pm8Dy
Alex-ID
agm006111663
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
498.82
ų
Cell a
8.6577
Å
Cell b
8.6577
Å
Cell c
8.6577
Å
α angle
110.76
°
β angle
106.93
°
γ angle
110.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pm8Dy
La
5.00 · 35.7%
Pm
8.00 · 57.1%
Dy
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2309
eV/atom
Formation energy
0.2236
eV/atom
Corrected total energy
-64.1151
eV
Raw total energy
-64.1151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
22.0841
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Pm3Dy5 LaPm Pm

Computed at

2023-08-13 16:28:59.760942

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: agm006111663).

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 agm006111663
data_agm006111663
_cell_length_a     8.65767
_cell_length_b     8.65767
_cell_length_c     8.65767
_cell_angle_alpha  110.75817
_cell_angle_beta   106.92692
_cell_angle_gamma  110.75816
_cell_volume       498.81814
_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 0.02962 0.32211 0.13646 1.00000
  La2 La 0.86354 0.89316 0.18565 1.00000
  La3 La 0.81435 0.67789 0.70751 1.00000
  La4 La 0.50000 0.00000 0.50000 1.00000
  La5 La 0.29249 0.10684 0.97038 1.00000
  Pm1 Pm 0.17679 0.73971 0.07505 1.00000
  Pm2 Pm 0.92495 0.10174 0.66465 1.00000
  Pm3 Pm 0.73136 0.25686 0.33140 1.00000
  Pm4 Pm 0.66860 0.39996 0.92546 1.00000
  Pm5 Pm 0.52550 0.60004 0.26864 1.00000
  Pm6 Pm 0.56292 0.89826 0.82321 1.00000
  Pm7 Pm 0.33535 0.26029 0.43708 1.00000
  Pm8 Pm 0.07454 0.74314 0.47450 1.00000
  Dy1 Dy 0.25000 0.50000 0.75000 1.00000
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