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La2Tb2PrEr4

Alexandria ALEX

Alex-ID: agm024847367 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb2PrEr4
Alex-ID
agm024847367
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.26
ų
Cell a
9.5864
Å
Cell b
9.5864
Å
Cell c
9.6052
Å
α angle
64.74
°
β angle
115.26
°
γ angle
158.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb2PrEr4
La
2.00 · 22.2%
Tb
2.00 · 22.2%
Pr
1.00 · 11.1%
Er
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.0032
eV/atom
Corrected total energy
-42.1841
eV
Raw total energy
-42.1841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1947
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D4_91_spg2

Decomposition

Tb2PrEr6 LaTb4Pr3 LaEr2 Tb5Pr

Computed at

2024-12-05 09:59:06

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: agm024847367).

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 agm024847367
data_agm024847367
_cell_length_a     9.58638
_cell_length_b     9.58638
_cell_length_c     9.60524
_cell_angle_alpha  64.74156
_cell_angle_beta   115.25844
_cell_angle_gamma  158.19894
_cell_volume       295.25562
_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 0.33333 0.66667 0.49949 1.00000
  La2 La 0.66667 0.33333 0.50051 1.00000
  Tb1 Tb 0.85255 0.14745 0.83793 1.00000
  Tb2 Tb 0.14745 0.85255 0.16207 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.81419 0.18581 0.16085 1.00000
  Er2 Er 0.18581 0.81419 0.83915 1.00000
  Er3 Er 0.51987 0.48013 0.83796 1.00000
  Er4 Er 0.48013 0.51987 0.16204 1.00000
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