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La5CePmEr2

Alexandria ALEX

Alex-ID: agm005147709 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La5CePmEr2
Alex-ID
agm005147709
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
639.76
ų
Cell a
9.3213
Å
Cell b
8.2846
Å
Cell c
8.2846
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5CePmEr2
La
10.00 · 55.6%
Ce
2.00 · 11.1%
Pm
2.00 · 11.1%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2867
eV/atom
Formation energy
0.2814
eV/atom
Corrected total energy
-83.8300
eV
Raw total energy
-83.8300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.6776
Total magnetisation
2.5406
μB

Additional Information

Prototype ID

ABC2D5_203_spg127

Decomposition

La7Er LaEr2 LaPm Ce

Computed at

2023-01-08 04:41:47.587906

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: agm005147709).

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 agm005147709
data_agm005147709
_cell_length_a     9.32133
_cell_length_b     8.28457
_cell_length_c     8.28457
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       639.76051
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
  La3 La 0.22767 0.18990 0.68990 1.00000
  La4 La 0.22767 0.81010 0.31010 1.00000
  La5 La 0.22767 0.31010 0.18990 1.00000
  La6 La 0.22767 0.68990 0.81010 1.00000
  La7 La 0.77233 0.18990 0.68990 1.00000
  La8 La 0.77233 0.68990 0.81010 1.00000
  La9 La 0.77233 0.81010 0.31010 1.00000
  La10 La 0.77233 0.31010 0.18990 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.62867 0.12867 1.00000
  Er2 Er 0.50000 0.12867 0.37133 1.00000
  Er3 Er 0.50000 0.87133 0.62867 1.00000
  Er4 Er 0.50000 0.37133 0.87133 1.00000
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