Navigation

HEAS Data Platform · Materials Science Database

La2NdEr2In5

Alexandria ALEX

Alex-ID: agm005144397 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La2NdEr2In5
Alex-ID
agm005144397
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
580.61
ų
Cell a
4.7378
Å
Cell b
11.0701
Å
Cell c
11.0701
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2NdEr2In5
La
4.00 · 20.0%
Nd
2.00 · 10.0%
Er
4.00 · 20.0%
In
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1172
eV/atom
Formation energy
-0.3580
eV/atom
Corrected total energy
-82.3620
eV
Raw total energy
-82.3620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0593
eV
DOS at Fermi level
17.7234
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

LaNd3In4 Nd3ErIn4 LaErIn2

Computed at

2022-07-14 22:10:09.079543

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: agm005144397).

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 agm005144397
data_agm005144397
_cell_length_a     4.73778
_cell_length_b     11.07014
_cell_length_c     11.07014
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       580.60596
_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 0.67573 0.17573 1.00000
  La2 La 0.00000 0.32427 0.82427 1.00000
  La3 La 0.00000 0.17573 0.32427 1.00000
  La4 La 0.00000 0.82427 0.67573 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.12253 0.62253 1.00000
  Er2 Er 0.00000 0.87747 0.37747 1.00000
  Er3 Er 0.00000 0.62253 0.87747 1.00000
  Er4 Er 0.00000 0.37747 0.12253 1.00000
  In1 In 0.50000 0.19877 0.06414 1.00000
  In2 In 0.50000 0.80123 0.93586 1.00000
  In3 In 0.50000 0.06414 0.80123 1.00000
  In4 In 0.50000 0.69877 0.43586 1.00000
  In5 In 0.50000 0.93586 0.19877 1.00000
  In6 In 0.50000 0.30123 0.56414 1.00000
  In7 In 0.50000 0.56414 0.69877 1.00000
  In8 In 0.50000 0.43586 0.30123 1.00000
  In9 In 0.50000 0.50000 0.00000 1.00000
  In10 In 0.50000 0.00000 0.50000 1.00000
Get direct link