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Ba2La2Tb3

Alexandria ALEX

Alex-ID: agm009790294 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ba2La2Tb3
Alex-ID
agm009790294
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
286.11
ų
Cell a
15.4838
Å
Cell b
15.4838
Å
Cell c
3.8423
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2La2Tb3
Ba
2.00 · 28.6%
La
2.00 · 28.6%
Tb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
0.1339
eV/atom
Corrected total energy
-26.6597
eV
Raw total energy
-26.6597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_43_spg166

Decomposition

LaTb La3Tb5 Ba

Computed at

2024-05-28 08:57:22.881864

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: agm009790294).

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 agm009790294
data_agm009790294
_cell_length_a     15.48382
_cell_length_b     15.48382
_cell_length_c     3.84230
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.90547
_cell_volume       286.10706
_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
  Ba1 Ba 0.80274 0.19726 0.50000 1.00000
  Ba2 Ba 0.19726 0.80274 0.50000 1.00000
  La1 La 0.93955 0.06045 0.50000 1.00000
  La2 La 0.06045 0.93955 0.50000 1.00000
  Tb1 Tb 0.61789 0.38211 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.38211 0.61789 0.00000 1.00000
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