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La6Tb2YEr

Alexandria ALEX

Alex-ID: agm004977862 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
La6Tb2YEr
Alex-ID
agm004977862
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
696.74
ų
Cell a
9.2733
Å
Cell b
9.0860
Å
Cell c
9.0860
Å
α angle
114.39
°
β angle
88.81
°
γ angle
88.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Tb2YEr
La
12.00 · 60.0%
Tb
4.00 · 20.0%
Y
2.00 · 10.0%
Er
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1212
eV/atom
Formation energy
0.1155
eV/atom
Corrected total energy
-97.4012
eV
Raw total energy
-97.4012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
22.6380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

LaTb La5Tb LaY2 LaEr2

Computed at

2022-08-06 07:33:08.519189

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: agm004977862).

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 agm004977862
data_agm004977862
_cell_length_a     9.27333
_cell_length_b     9.08601
_cell_length_c     9.08601
_cell_angle_alpha  114.38710
_cell_angle_beta   88.80562
_cell_angle_gamma  88.80562
_cell_volume       696.74293
_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 0.10159 0.06253 0.78548 1.00000
  La2 La 0.39841 0.21452 0.93747 1.00000
  La3 La 0.89841 0.93747 0.21452 1.00000
  La4 La 0.60159 0.78548 0.06253 1.00000
  La5 La 0.31986 0.03984 0.47851 1.00000
  La6 La 0.18014 0.52149 0.96016 1.00000
  La7 La 0.68014 0.96016 0.52149 1.00000
  La8 La 0.81986 0.47851 0.03984 1.00000
  La9 La 0.08649 0.72585 0.42474 1.00000
  La10 La 0.41351 0.57526 0.27415 1.00000
  La11 La 0.91351 0.27415 0.57526 1.00000
  La12 La 0.58649 0.42474 0.72585 1.00000
  Tb1 Tb 0.43627 0.79307 0.70280 1.00000
  Tb2 Tb 0.06373 0.29720 0.20693 1.00000
  Tb3 Tb 0.56373 0.20693 0.29720 1.00000
  Tb4 Tb 0.93627 0.70280 0.79307 1.00000
  Y1 Y 0.25000 0.92440 0.07560 1.00000
  Y2 Y 0.75000 0.07560 0.92440 1.00000
  Er1 Er 0.25000 0.44018 0.55982 1.00000
  Er2 Er 0.75000 0.55982 0.44018 1.00000
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