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La3PmEr4

Alexandria ALEX

Alex-ID: agm006006579 · Space group: Immm (#71)

Basic Information

Formula
La3PmEr4
Alex-ID
agm006006579
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
271.10
ų
Cell a
3.4737
Å
Cell b
9.0309
Å
Cell c
9.0309
Å
α angle
81.65
°
β angle
78.91
°
γ angle
78.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PmEr4
Er
4.00 · 50.0%
Pm
1.00 · 12.5%
La
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1497
eV/atom
Formation energy
0.1410
eV/atom
Corrected total energy
-36.6566
eV
Raw total energy
-36.6566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
13.6662
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_380_spg71

Decomposition

LaPm LaEr2

Computed at

2023-09-27 22:09:04.240921

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: agm006006579).

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 agm006006579
data_agm006006579
_cell_length_a     3.47368
_cell_length_b     9.03090
_cell_length_c     9.03090
_cell_angle_alpha  81.65038
_cell_angle_beta   78.91173
_cell_angle_gamma  78.91173
_cell_volume       271.09653
_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
  Er1 Er 0.63465 0.11277 0.61793 1.00000
  Er2 Er 0.36535 0.88723 0.38207 1.00000
  Er3 Er 0.36535 0.38207 0.88723 1.00000
  Er4 Er 0.63465 0.61793 0.11277 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  La1 La 0.75685 0.24315 0.24315 1.00000
  La2 La 0.24315 0.75685 0.75685 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
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