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LaPm8Er5

Alexandria ALEX

Alex-ID: agm006111589 · Space group: I-4 (#82)

Basic Information

Formula
LaPm8Er5
Alex-ID
agm006111589
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
478.42
ų
Cell a
8.5486
Å
Cell b
8.5486
Å
Cell c
8.5486
Å
α angle
111.91
°
β angle
104.69
°
γ angle
111.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm8Er5
La
1.00 · 7.1%
Pm
8.00 · 57.1%
Er
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2367
eV/atom
Formation energy
0.2319
eV/atom
Corrected total energy
-62.5003
eV
Raw total energy
-62.5003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

PmEr2 LaPm Pm

Computed at

2023-08-11 05:02:01.325138

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: agm006111589).

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 agm006111589
data_agm006111589
_cell_length_a     8.54857
_cell_length_b     8.54857
_cell_length_c     8.54857
_cell_angle_alpha  111.91478
_cell_angle_beta   104.68740
_cell_angle_gamma  111.91480
_cell_volume       478.41787
_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 0.25000 0.50000 0.75000 1.00000
  Pm1 Pm 0.16394 0.73550 0.07431 1.00000
  Pm2 Pm 0.92569 0.08963 0.66119 1.00000
  Pm3 Pm 0.71944 0.25327 0.32419 1.00000
  Pm4 Pm 0.67581 0.39525 0.92908 1.00000
  Pm5 Pm 0.53383 0.60475 0.28056 1.00000
  Pm6 Pm 0.57156 0.91037 0.83606 1.00000
  Pm7 Pm 0.33881 0.26450 0.42844 1.00000
  Pm8 Pm 0.07092 0.74673 0.46617 1.00000
  Er1 Er 0.04066 0.31703 0.13343 1.00000
  Er2 Er 0.86657 0.90723 0.18360 1.00000
  Er3 Er 0.81640 0.68297 0.72363 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Er5 Er 0.27637 0.09277 0.95934 1.00000
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