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La2ErScTe4

Alexandria ALEX

Alex-ID: agm004833701 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La2ErScTe4
Alex-ID
agm004833701
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
242.99
ų
Cell a
4.3402
Å
Cell b
7.5571
Å
Cell c
7.8180
Å
α angle
108.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ErScTe4
La
2.00 · 25.0%
Er
1.00 · 12.5%
Sc
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-1.3732
eV/atom
Corrected total energy
-44.3013
eV
Raw total energy
-44.3013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
5.2958
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Er5Te6 Sc3Te2 LaTe ScTe

Computed at

2023-01-29 06:33:44.390110

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: agm004833701).

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 agm004833701
data_agm004833701
_cell_length_a     4.34024
_cell_length_b     7.55712
_cell_length_c     7.81799
_cell_angle_alpha  108.63053
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.99058
_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 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.23535 0.22264 1.00000
  Te2 Te 0.50000 0.76465 0.77736 1.00000
  Te3 Te 0.00000 0.25253 0.77370 1.00000
  Te4 Te 0.00000 0.74747 0.22630 1.00000
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