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La4TbEr2Sc

Alexandria ALEX

Alex-ID: agm004862848 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4TbEr2Sc
Alex-ID
agm004862848
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
266.60
ų
Cell a
5.8441
Å
Cell b
5.8513
Å
Cell c
9.7475
Å
α angle
53.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TbEr2Sc
La
4.00 · 50.0%
Tb
1.00 · 12.5%
Er
2.00 · 25.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
0.0710
eV/atom
Corrected total energy
-39.2314
eV
Raw total energy
-39.2314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.5577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

LaTb La5Tb Sc LaEr2

Computed at

2023-01-29 04:17:01.427385

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: agm004862848).

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 agm004862848
data_agm004862848
_cell_length_a     5.84407
_cell_length_b     5.85127
_cell_length_c     9.74751
_cell_angle_alpha  53.11447
_cell_angle_beta   89.99965
_cell_angle_gamma  89.99964
_cell_volume       266.59975
_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 0.75976 0.74056 1.00000
  La2 La 1.00000 0.24024 0.25944 1.00000
  La3 La 0.50000 0.74020 0.26002 1.00000
  La4 La 0.50000 0.25980 0.73998 1.00000
  Tb1 Tb 0.50000 0.50000 1.00000 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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