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LaTb7Sc2

Alexandria ALEX

Alex-ID: agm005862001 · Space group: P-1 (#2)

Basic Information

Formula
LaTb7Sc2
Alex-ID
agm005862001
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
308.62
ų
Cell a
6.1069
Å
Cell b
9.3229
Å
Cell c
7.8777
Å
α angle
114.87
°
β angle
49.55
°
γ angle
102.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb7Sc2
La
1.00 · 10.0%
Tb
7.00 · 70.0%
Sc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
0.0459
eV/atom
Corrected total energy
-49.5580
eV
Raw total energy
-49.5580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
15.1519
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C7_313_spg2

Decomposition

LaTb7 Sc

Computed at

2023-07-26 17:08:51.654090

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: agm005862001).

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 agm005862001
data_agm005862001
_cell_length_a     6.10687
_cell_length_b     9.32287
_cell_length_c     7.87768
_cell_angle_alpha  114.86832
_cell_angle_beta   49.54617
_cell_angle_gamma  102.52878
_cell_volume       308.61773
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.90115 0.69995 0.59582 1.00000
  Tb2 Tb 0.09885 0.30005 0.40418 1.00000
  Tb3 Tb 0.19971 0.59885 0.79966 1.00000
  Tb4 Tb 0.80029 0.40115 0.20034 1.00000
  Tb5 Tb 0.30023 0.89953 0.20455 1.00000
  Tb6 Tb 0.69977 0.10047 0.79545 1.00000
  Tb7 Tb 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.60238 0.79967 0.39824 1.00000
  Sc2 Sc 0.39762 0.20033 0.60176 1.00000
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