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La3Nd5Er2

Alexandria ALEX

Alex-ID: agm005597487 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
La3Nd5Er2
Alex-ID
agm005597487
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
702.51
ų
Cell a
10.1541
Å
Cell b
10.0941
Å
Cell c
11.3238
Å
α angle
128.86
°
β angle
128.98
°
γ angle
66.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd5Er2
La
6.00 · 30.0%
Nd
10.00 · 50.0%
Er
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1721
eV/atom
Formation energy
0.1658
eV/atom
Corrected total energy
-92.2246
eV
Raw total energy
-92.2246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
31.7321
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

NdEr2 La3Nd5 LaEr2

Computed at

2023-06-24 20:26:21.183112

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: agm005597487).

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 agm005597487
data_agm005597487
_cell_length_a     10.15413
_cell_length_b     10.09412
_cell_length_c     11.32379
_cell_angle_alpha  128.85933
_cell_angle_beta   128.97516
_cell_angle_gamma  66.09239
_cell_volume       702.51367
_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 0.22640 0.97640 0.95281 1.00000
  La2 La 0.77360 0.02360 0.04719 1.00000
  La3 La 0.72407 0.46651 0.24706 1.00000
  La4 La 0.27593 0.53349 0.75294 1.00000
  La5 La 0.02298 0.78055 0.24706 1.00000
  La6 La 0.97702 0.21945 0.75294 1.00000
  Nd1 Nd 0.27105 0.52105 0.04210 1.00000
  Nd2 Nd 0.72895 0.47895 0.95790 1.00000
  Nd3 Nd 0.01813 0.76813 0.53626 1.00000
  Nd4 Nd 0.52452 0.27452 0.54903 1.00000
  Nd5 Nd 0.98187 0.23187 0.46374 1.00000
  Nd6 Nd 0.47548 0.72548 0.45097 1.00000
  Nd7 Nd 0.85785 0.61694 0.74394 1.00000
  Nd8 Nd 0.14215 0.38306 0.25606 1.00000
  Nd9 Nd 0.38609 0.12700 0.74394 1.00000
  Nd10 Nd 0.61391 0.87300 0.25606 1.00000
  Er1 Er 0.77842 0.02038 0.74619 1.00000
  Er2 Er 0.22158 0.97962 0.25381 1.00000
  Er3 Er 0.46777 0.72581 0.74619 1.00000
  Er4 Er 0.53223 0.27419 0.25381 1.00000
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