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La5Tb2NdEr

Alexandria ALEX

Alex-ID: agm005147386 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La5Tb2NdEr
Alex-ID
agm005147386
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
647.40
ų
Cell a
9.5479
Å
Cell b
9.5479
Å
Cell c
9.7986
Å
α angle
119.16
°
β angle
119.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Tb2NdEr
La
10.00 · 55.6%
Tb
4.00 · 22.2%
Nd
2.00 · 11.1%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2903
eV/atom
Formation energy
0.2840
eV/atom
Corrected total energy
-81.3624
eV
Raw total energy
-81.3624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.3246
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

LaTb LaEr2 La5Nd La3Tb4Nd

Computed at

2023-01-08 03:48:58.523321

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: agm005147386).

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 agm005147386
data_agm005147386
_cell_length_a     9.54793
_cell_length_b     9.54793
_cell_length_c     9.79864
_cell_angle_alpha  119.15714
_cell_angle_beta   119.15714
_cell_angle_gamma  90.00000
_cell_volume       647.39739
_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 0.93286 0.43286 0.26996 1.00000
  La2 La 0.66290 0.16290 0.73004 1.00000
  La3 La 0.06714 0.56714 0.73004 1.00000
  La4 La 0.16290 0.06714 0.73004 1.00000
  La5 La 0.56714 0.66290 0.73004 1.00000
  La6 La 0.83710 0.93286 0.26996 1.00000
  La7 La 0.43286 0.33710 0.26996 1.00000
  La8 La 0.33710 0.83710 0.26996 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.10832 0.39168 0.00000 1.00000
  Tb2 Tb 0.60832 0.10832 1.00000 1.00000
  Tb3 Tb 0.39168 0.89168 0.00000 1.00000
  Tb4 Tb 0.89168 0.60832 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
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