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La5TbZn6

Alexandria ALEX

Alex-ID: agm006104271 · Space group: Cmmm (#65)

Basic Information

Formula
La5TbZn6
Alex-ID
agm006104271
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
311.81
ų
Cell a
5.2654
Å
Cell b
7.4687
Å
Cell c
8.3597
Å
α angle
90.00
°
β angle
71.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5TbZn6
Zn
6.00 · 50.0%
Tb
1.00 · 8.3%
La
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.3097
eV/atom
Corrected total energy
-40.6550
eV
Raw total energy
-40.6550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
13.5342
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

TbZn LaZn

Computed at

2023-09-19 11:19:33.358468

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: agm006104271).

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 agm006104271
data_agm006104271
_cell_length_a     5.26545
_cell_length_b     7.46867
_cell_length_c     8.35966
_cell_angle_alpha  89.99930
_cell_angle_beta   71.52542
_cell_angle_gamma  89.99757
_cell_volume       311.80855
_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
  Zn1 Zn 0.83852 0.75669 0.32300 1.00000
  Zn2 Zn 0.83851 0.24331 0.32300 1.00000
  Zn3 Zn 0.50001 0.23987 0.00000 1.00000
  Zn4 Zn 0.49999 0.76013 1.00000 1.00000
  Zn5 Zn 0.16149 0.75669 0.67700 1.00000
  Zn6 Zn 0.16148 0.24331 0.67700 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  La1 La 0.67047 0.50000 0.65950 1.00000
  La2 La 0.33347 1.00000 0.33271 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.66653 0.00000 0.66729 1.00000
  La5 La 0.32953 0.50000 0.34050 1.00000
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