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LaEr2ThSc4

Alexandria ALEX

Alex-ID: agm004862841 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaEr2ThSc4
Alex-ID
agm004862841
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
227.06
ų
Cell a
5.0345
Å
Cell b
5.0387
Å
Cell c
10.2711
Å
α angle
60.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaEr2ThSc4
La
1.00 · 12.5%
Er
2.00 · 25.0%
Th
1.00 · 12.5%
Sc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
0.0485
eV/atom
Corrected total energy
-46.4141
eV
Raw total energy
-46.4141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6972
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

La7Er Er2Th Sc LaTh4

Computed at

2023-01-29 01:47:41.125408

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: agm004862841).

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 agm004862841
data_agm004862841
_cell_length_a     5.03445
_cell_length_b     5.03871
_cell_length_c     10.27106
_cell_angle_alpha  60.62980
_cell_angle_beta   89.99970
_cell_angle_gamma  89.99972
_cell_volume       227.05923
_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 0.50000 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
  Th1 Th 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.00000 0.75552 0.74476 1.00000
  Sc2 Sc 1.00000 0.24448 0.25524 1.00000
  Sc3 Sc 0.50000 0.74520 0.25505 1.00000
  Sc4 Sc 0.50000 0.25480 0.74495 1.00000
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