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La5(PmEr)4

Alexandria ALEX

Alex-ID: agm005720009 · Space group: I4/m (#87)

Basic Information

Formula
La5(PmEr)4
Alex-ID
agm005720009
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
445.88
ų
Cell a
5.1395
Å
Cell b
9.6622
Å
Cell c
9.6622
Å
α angle
85.94
°
β angle
74.58
°
γ angle
74.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(PmEr)4
La
5.00 · 38.5%
Pm
4.00 · 30.8%
Er
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
0.0265
eV/atom
Corrected total energy
-61.5472
eV
Raw total energy
-61.5472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C5_12_spg87

Decomposition

PmEr2 LaPm LaEr2

Computed at

2023-06-30 23:40:35.966073

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: agm005720009).

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 agm005720009
data_agm005720009
_cell_length_a     5.13954
_cell_length_b     9.66220
_cell_length_c     9.66220
_cell_angle_alpha  85.94371
_cell_angle_beta   74.57592
_cell_angle_gamma  74.57591
_cell_volume       445.87761
_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 0.69201 0.84854 0.76743 1.00000
  La2 La 0.30799 0.15146 0.23257 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.54055 0.76744 0.15146 1.00000
  La5 La 0.45945 0.23256 0.84854 1.00000
  Pm1 Pm 0.92341 0.46124 0.69193 1.00000
  Pm2 Pm 0.61535 0.30807 0.46124 1.00000
  Pm3 Pm 0.07659 0.53876 0.30807 1.00000
  Pm4 Pm 0.38465 0.69193 0.53876 1.00000
  Er1 Er 0.76632 0.38884 0.07851 1.00000
  Er2 Er 0.23368 0.61116 0.92149 1.00000
  Er3 Er 0.84483 0.92149 0.38884 1.00000
  Er4 Er 0.15517 0.07851 0.61116 1.00000
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