Navigation

HEAS Data Platform · Materials Science Database

La6Tb2YTm

Alexandria ALEX

Alex-ID: agm004977832 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
La6Tb2YTm
Alex-ID
agm004977832
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
695.59
ų
Cell a
9.2563
Å
Cell b
9.0856
Å
Cell c
9.0856
Å
α angle
114.39
°
β angle
89.08
°
γ angle
89.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Tb2YTm
La
12.00 · 60.0%
Tb
4.00 · 20.0%
Y
2.00 · 10.0%
Tm
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
0.1161
eV/atom
Corrected total energy
-97.2051
eV
Raw total energy
-97.2051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
22.8468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

La5Tb LaTb LaTm2 LaY2

Computed at

2022-08-06 04:22:35.310745

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: agm004977832).

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 agm004977832
data_agm004977832
_cell_length_a     9.25628
_cell_length_b     9.08564
_cell_length_c     9.08564
_cell_angle_alpha  114.39187
_cell_angle_beta   89.07566
_cell_angle_gamma  89.07566
_cell_volume       695.58551
_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 0.10023 0.06418 0.78420 1.00000
  La2 La 0.39977 0.21580 0.93582 1.00000
  La3 La 0.89977 0.93582 0.21580 1.00000
  La4 La 0.60023 0.78420 0.06418 1.00000
  La5 La 0.32017 0.03865 0.47675 1.00000
  La6 La 0.17983 0.52325 0.96135 1.00000
  La7 La 0.67983 0.96135 0.52325 1.00000
  La8 La 0.82017 0.47675 0.03865 1.00000
  La9 La 0.08786 0.72433 0.42577 1.00000
  La10 La 0.41214 0.57423 0.27567 1.00000
  La11 La 0.91214 0.27567 0.57423 1.00000
  La12 La 0.58786 0.42577 0.72433 1.00000
  Tb1 Tb 0.43612 0.79318 0.70291 1.00000
  Tb2 Tb 0.06388 0.29709 0.20682 1.00000
  Tb3 Tb 0.56388 0.20682 0.29709 1.00000
  Tb4 Tb 0.93612 0.70291 0.79318 1.00000
  Y1 Y 0.25000 0.92604 0.07396 1.00000
  Y2 Y 0.75000 0.07396 0.92604 1.00000
  Tm1 Tm 0.25000 0.43924 0.56076 1.00000
  Tm2 Tm 0.75000 0.56076 0.43924 1.00000
Get direct link