Navigation

HEAS Data Platform · Materials Science Database

La3NdSmEr

Alexandria ALEX

Alex-ID: agm023596063 · Space group: Cmcm (#63)

Basic Information

Formula
La3NdSmEr
Alex-ID
agm023596063
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
420.11
ų
Cell a
9.7632
Å
Cell b
9.7632
Å
Cell c
11.8646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3NdSmEr
La
6.00 · 50.0%
Nd
2.00 · 16.7%
Sm
2.00 · 16.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
0.0023
eV/atom
Corrected total energy
-57.6540
eV
Raw total energy
-57.6540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
16.1413
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD3_789_spg63

Decomposition

La2Nd LaEr2 LaSm La3NdSm4

Computed at

2024-12-03 09:45:06

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: agm023596063).

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 agm023596063
data_agm023596063
_cell_length_a     9.76315
_cell_length_b     9.76315
_cell_length_c     11.86463
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.19361
_cell_volume       420.10679
_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 0.33204 0.66796 0.99611 1.00000
  La2 La 0.66796 0.33204 0.00389 1.00000
  La3 La 0.66796 0.33204 0.49611 1.00000
  La4 La 0.33204 0.66796 0.50389 1.00000
  La5 La 0.88754 0.11246 0.25000 1.00000
  La6 La 0.11246 0.88754 0.75000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.55759 0.44241 0.25000 1.00000
  Sm2 Sm 0.44241 0.55759 0.75000 1.00000
  Er1 Er 0.22179 0.77821 0.25000 1.00000
  Er2 Er 0.77821 0.22179 0.75000 1.00000
Get direct link