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La2Tb2ErPd2

Alexandria ALEX

Alex-ID: agm017388474 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Tb2ErPd2
Alex-ID
agm017388474
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.40
ų
Cell a
6.6324
Å
Cell b
6.6324
Å
Cell c
9.2534
Å
α angle
63.67
°
β angle
116.33
°
γ angle
147.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb2ErPd2
La
2.00 · 28.6%
Tb
2.00 · 28.6%
Er
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.5181
eV/atom
Corrected total energy
-37.6946
eV
Raw total energy
-37.6946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2325
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C2D2_69_spg12

Decomposition

Tb3Pd La7Tb TbPd ErPd

Computed at

2025-05-07 20:14:01

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: agm017388474).

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 agm017388474
data_agm017388474
_cell_length_a     6.63242
_cell_length_b     6.63242
_cell_length_c     9.25341
_cell_angle_alpha  63.66882
_cell_angle_beta   116.33118
_cell_angle_gamma  147.02855
_cell_volume       196.39915
_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 0.34318 0.65682 0.18411 1.00000
  La2 La 0.65682 0.34318 0.81589 1.00000
  Tb1 Tb 0.11573 0.88427 0.43930 1.00000
  Tb2 Tb 0.88427 0.11573 0.56070 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66270 0.33730 0.23676 1.00000
  Pd2 Pd 0.33730 0.66270 0.76324 1.00000
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