Navigation

HEAS Data Platform · Materials Science Database

La14TbSc

Alexandria ALEX

Alex-ID: agm005776083 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La14TbSc
Alex-ID
agm005776083
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
565.48
ų
Cell a
7.3503
Å
Cell b
7.3503
Å
Cell c
10.4666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La14TbSc
La
14.00 · 87.5%
Tb
1.00 · 6.3%
Sc
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
0.0167
eV/atom
Corrected total energy
-79.6807
eV
Raw total energy
-79.6807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
26.2067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

La15Tb La7Tb Sc

Computed at

2023-07-19 05:32:04.264598

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: agm005776083).

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 agm005776083
data_agm005776083
_cell_length_a     7.35031
_cell_length_b     7.35031
_cell_length_c     10.46665
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.91123
_cell_volume       565.48172
_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 0.37540 0.62460 0.50000 1.00000
  La2 La 0.87460 0.12540 0.50000 1.00000
  La3 La 0.87490 0.62487 0.00000 1.00000
  La4 La 0.87512 0.62513 0.50000 1.00000
  La5 La 0.37513 0.12510 0.00000 1.00000
  La6 La 0.37487 0.12488 0.50000 1.00000
  La7 La 0.62080 0.87080 0.75444 1.00000
  La8 La 0.62080 0.87080 0.24556 1.00000
  La9 La 0.12920 0.37920 0.75444 1.00000
  La10 La 0.12920 0.37920 0.24556 1.00000
  La11 La 0.12924 0.87076 0.75433 1.00000
  La12 La 0.12924 0.87076 0.24567 1.00000
  La13 La 0.62077 0.37923 0.75465 1.00000
  La14 La 0.62077 0.37923 0.24535 1.00000
  Tb1 Tb 0.87517 0.12483 0.00000 1.00000
  Sc1 Sc 0.37480 0.62520 0.00000 1.00000
Get direct link