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La6Nd2Er5

Alexandria ALEX

Alex-ID: agm005659986 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
La6Nd2Er5
Alex-ID
agm005659986
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
906.70
ų
Cell a
3.6506
Å
Cell b
12.0114
Å
Cell c
20.6781
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Nd2Er5
La
12.00 · 46.2%
Nd
4.00 · 15.4%
Er
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
0.1128
eV/atom
Corrected total energy
-120.9152
eV
Raw total energy
-120.9152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.5623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

La2Nd LaNd LaEr2

Computed at

2023-06-20 07:31:02.002576

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: agm005659986).

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 agm005659986
data_agm005659986
_cell_length_a     3.65056
_cell_length_b     12.01136
_cell_length_c     20.67806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       906.69506
_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 0.00000 0.07263 0.36264 1.00000
  La2 La 0.00000 0.92737 0.63736 1.00000
  La3 La 0.00000 0.57263 0.13736 1.00000
  La4 La 0.00000 0.42737 0.86264 1.00000
  La5 La 0.50000 0.31544 0.12324 1.00000
  La6 La 0.50000 0.68456 0.87676 1.00000
  La7 La 0.50000 0.81544 0.37676 1.00000
  La8 La 0.50000 0.18456 0.62324 1.00000
  La9 La 0.00000 0.54358 0.42179 1.00000
  La10 La 0.00000 0.45642 0.57821 1.00000
  La11 La 0.00000 0.04358 0.07821 1.00000
  La12 La 0.00000 0.95642 0.92179 1.00000
  Nd1 Nd 0.00000 0.33465 0.28423 1.00000
  Nd2 Nd 0.00000 0.66535 0.71577 1.00000
  Nd3 Nd 0.00000 0.83465 0.21577 1.00000
  Nd4 Nd 0.00000 0.16535 0.78423 1.00000
  Er1 Er 0.50000 0.28941 0.44357 1.00000
  Er2 Er 0.50000 0.71059 0.55643 1.00000
  Er3 Er 0.50000 0.78941 0.05643 1.00000
  Er4 Er 0.50000 0.21059 0.94357 1.00000
  Er5 Er 0.50000 0.59435 0.27783 1.00000
  Er6 Er 0.50000 0.40565 0.72217 1.00000
  Er7 Er 0.50000 0.09435 0.22217 1.00000
  Er8 Er 0.50000 0.90565 0.77783 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.50000 0.00000 0.50000 1.00000
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