Navigation

HEAS Data Platform · Materials Science Database

La2Nd5Er6

Alexandria ALEX

Alex-ID: agm005659979 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
La2Nd5Er6
Alex-ID
agm005659979
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
879.63
ų
Cell a
3.6110
Å
Cell b
11.7701
Å
Cell c
20.6960
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd5Er6
La
4.00 · 15.4%
Nd
10.00 · 38.5%
Er
12.00 · 46.2%

Energy & Stability

Energy above hull
0.1011
eV/atom
Formation energy
0.0957
eV/atom
Corrected total energy
-119.7003
eV
Raw total energy
-119.7003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.7108
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

NdEr2 La3Nd5 LaEr2

Computed at

2023-06-20 00:21:51.489386

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: agm005659979).

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 agm005659979
data_agm005659979
_cell_length_a     3.61105
_cell_length_b     11.77007
_cell_length_c     20.69604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       879.62913
_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 0.32385 0.27450 1.00000
  La2 La 0.00000 0.67615 0.72550 1.00000
  La3 La 0.00000 0.82385 0.22550 1.00000
  La4 La 0.00000 0.17615 0.77450 1.00000
  Nd1 Nd 0.50000 0.29936 0.44235 1.00000
  Nd2 Nd 0.50000 0.70064 0.55765 1.00000
  Nd3 Nd 0.50000 0.79936 0.05765 1.00000
  Nd4 Nd 0.50000 0.20064 0.94235 1.00000
  Nd5 Nd 0.50000 0.58299 0.28573 1.00000
  Nd6 Nd 0.50000 0.41701 0.71427 1.00000
  Nd7 Nd 0.50000 0.08299 0.21427 1.00000
  Nd8 Nd 0.50000 0.91701 0.78573 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.06899 0.36002 1.00000
  Er2 Er 0.00000 0.93101 0.63998 1.00000
  Er3 Er 0.00000 0.56899 0.13998 1.00000
  Er4 Er 0.00000 0.43101 0.86002 1.00000
  Er5 Er 0.50000 0.31450 0.12257 1.00000
  Er6 Er 0.50000 0.68550 0.87743 1.00000
  Er7 Er 0.50000 0.81450 0.37743 1.00000
  Er8 Er 0.50000 0.18550 0.62257 1.00000
  Er9 Er 0.00000 0.56511 0.42805 1.00000
  Er10 Er 0.00000 0.43489 0.57195 1.00000
  Er11 Er 0.00000 0.06511 0.07195 1.00000
  Er12 Er 0.00000 0.93489 0.92805 1.00000
Get direct link