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La8CeEr5

Alexandria ALEX

Alex-ID: agm006111553 · Space group: C2 (#5)

Basic Information

Formula
La8CeEr5
Alex-ID
agm006111553
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
485.15
ų
Cell a
8.3089
Å
Cell b
8.9145
Å
Cell c
8.3090
Å
α angle
115.16
°
β angle
101.14
°
γ angle
109.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8CeEr5
La
8.00 · 57.1%
Ce
1.00 · 7.1%
Er
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1693
eV/atom
Formation energy
0.1642
eV/atom
Corrected total energy
-65.8684
eV
Raw total energy
-65.8684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.5510
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C8_131_spg5

Decomposition

La7Er Ce LaEr2

Computed at

2023-08-14 03:50:31.566092

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: agm006111553).

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 agm006111553
data_agm006111553
_cell_length_a     8.30892
_cell_length_b     8.91455
_cell_length_c     8.30896
_cell_angle_alpha  115.15534
_cell_angle_beta   101.13671
_cell_angle_gamma  109.08487
_cell_volume       485.15273
_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 0.21177 0.77847 0.09304 1.00000
  La2 La 0.07254 0.24178 0.73432 1.00000
  La3 La 0.69314 0.25804 0.35347 1.00000
  La4 La 0.71789 0.44788 0.90784 1.00000
  La5 La 0.45995 0.55211 0.27000 1.00000
  La6 La 0.49254 0.75823 0.83076 1.00000
  La7 La 0.31457 0.22153 0.43330 1.00000
  La8 La 0.09544 0.74197 0.43510 1.00000
  Ce1 Ce 0.09521 0.50000 0.59521 1.00000
  Er1 Er 0.96095 0.21878 0.08537 1.00000
  Er2 Er 0.84062 0.91323 0.24527 1.00000
  Er3 Er 0.86659 0.78122 0.74217 1.00000
  Er4 Er 0.59673 0.00000 0.59673 1.00000
  Er5 Er 0.33204 0.08677 0.92740 1.00000
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