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HEAS Data Platform · Materials Science Database

La7Er12Tl

Alexandria ALEX

Alex-ID: agm005807715 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La7Er12Tl
Alex-ID
agm005807715
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
670.28
ų
Cell a
8.7535
Å
Cell b
8.7535
Å
Cell c
8.7535
Å
α angle
88.77
°
β angle
88.77
°
γ angle
88.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Er12Tl
La
7.00 · 35.0%
Er
12.00 · 60.0%
Tl
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2186
eV/atom
Formation energy
0.1630
eV/atom
Corrected total energy
-88.3530
eV
Raw total energy
-88.3530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
32.4438
Total magnetisation
-0.0097
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

LaEr2 La4ErTl3 Er

Computed at

2023-07-20 16:52:39.449389

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: agm005807715).

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 agm005807715
data_agm005807715
_cell_length_a     8.75354
_cell_length_b     8.75354
_cell_length_c     8.75354
_cell_angle_alpha  88.76866
_cell_angle_beta   88.76867
_cell_angle_gamma  88.76866
_cell_volume       670.27701
_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 0.21473 0.62903 0.77688 1.00000
  La2 La 0.37097 0.22312 0.78527 1.00000
  La3 La 0.22312 0.78527 0.37097 1.00000
  La4 La 0.50000 0.50000 0.50000 1.00000
  La5 La 0.77688 0.21473 0.62903 1.00000
  La6 La 0.62903 0.77688 0.21473 1.00000
  La7 La 0.78527 0.37097 0.22312 1.00000
  Er1 Er 0.00718 0.33664 0.88760 1.00000
  Er2 Er 0.66336 0.11240 0.99282 1.00000
  Er3 Er 0.45692 0.12023 0.34239 1.00000
  Er4 Er 0.87977 0.65761 0.54308 1.00000
  Er5 Er 0.11240 0.99282 0.66336 1.00000
  Er6 Er 0.65761 0.54308 0.87977 1.00000
  Er7 Er 0.34239 0.45692 0.12023 1.00000
  Er8 Er 0.88760 0.00718 0.33664 1.00000
  Er9 Er 0.12023 0.34239 0.45692 1.00000
  Er10 Er 0.54308 0.87977 0.65761 1.00000
  Er11 Er 0.33664 0.88760 0.00718 1.00000
  Er12 Er 0.99282 0.66336 0.11240 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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