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La2Pm5Er4

Alexandria ALEX

Alex-ID: agm005646475 · Space group: C2/m (#12)

Basic Information

Formula
La2Pm5Er4
Alex-ID
agm005646475
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.34
ų
Cell a
3.5570
Å
Cell b
11.7421
Å
Cell c
9.0890
Å
α angle
93.99
°
β angle
101.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pm5Er4
La
2.00 · 18.2%
Pm
5.00 · 45.5%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
0.0657
eV/atom
Corrected total energy
-51.1363
eV
Raw total energy
-51.1363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0951
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B4C5_643_spg12

Decomposition

PmEr2 LaPm Pm

Computed at

2023-06-21 22:34:11.575849

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: agm005646475).

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 agm005646475
data_agm005646475
_cell_length_a     3.55697
_cell_length_b     11.74214
_cell_length_c     9.08904
_cell_angle_alpha  93.99016
_cell_angle_beta   101.28406
_cell_angle_gamma  89.99998
_cell_volume       371.33994
_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 0.71795 0.35463 0.43590 1.00000
  La2 La 0.28205 0.64537 0.56410 1.00000
  Pm1 Pm 0.90559 0.46340 0.81118 1.00000
  Pm2 Pm 0.09441 0.53660 0.18882 1.00000
  Pm3 Pm 0.82419 0.93201 0.64838 1.00000
  Pm4 Pm 0.50000 0.00000 0.00000 1.00000
  Pm5 Pm 0.17581 0.06799 0.35162 1.00000
  Er1 Er 0.36102 0.20127 0.72203 1.00000
  Er2 Er 0.96926 0.74334 0.93851 1.00000
  Er3 Er 0.63898 0.79873 0.27797 1.00000
  Er4 Er 0.03074 0.25666 0.06149 1.00000
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