Navigation

HEAS Data Platform · Materials Science Database

LaNd2Er9

Alexandria ALEX

Alex-ID: agm003536720 · Space group: P6/mmm (#191)

Basic Information

Formula
LaNd2Er9
Alex-ID
agm003536720
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
387.47
ų
Cell a
3.5236
Å
Cell b
11.2683
Å
Cell c
11.2683
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2Er9
La
1.00 · 8.3%
Nd
2.00 · 16.7%
Er
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
0.0588
eV/atom
Corrected total energy
-54.8327
eV
Raw total energy
-54.8327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9778
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C9_9_spg191

Decomposition

Nd2Er7 LaEr2

Computed at

2022-03-18 22:36:19.653204

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: agm003536720).

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 agm003536720
data_agm003536720
_cell_length_a     3.52364
_cell_length_b     11.26835
_cell_length_c     11.26835
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       387.47441
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.33333 0.66667 1.00000
  Nd2 Nd 0.00000 0.66667 0.33333 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.35433 0.17716 1.00000
  Er5 Er 0.50000 0.17717 0.82284 1.00000
  Er6 Er 0.50000 0.17717 0.35433 1.00000
  Er7 Er 0.50000 0.82283 0.64567 1.00000
  Er8 Er 0.50000 0.82283 0.17716 1.00000
  Er9 Er 0.50000 0.64567 0.82284 1.00000
Get direct link