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Tb2Zn3In2

Alexandria ALEX

Alex-ID: agm009777950 · Space group: Cmcm (#63)

Basic Information

Formula
Tb2Zn3In2
Alex-ID
agm009777950
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
313.17
ų
Cell a
10.0030
Å
Cell b
10.0030
Å
Cell c
7.5379
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Zn3In2
Tb
4.00 · 28.6%
Zn
6.00 · 42.9%
In
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-0.2977
eV/atom
Corrected total energy
-41.4454
eV
Raw total energy
-41.4454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
5.5989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_44_spg63

Decomposition

TbZnIn TbZn3 TbIn3

Computed at

2024-06-02 04:45:00.258574

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: agm009777950).

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 agm009777950
data_agm009777950
_cell_length_a     10.00297
_cell_length_b     10.00297
_cell_length_c     7.53793
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.46703
_cell_volume       313.17351
_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
  Tb1 Tb 0.34965 0.65035 0.75000 1.00000
  Tb2 Tb 0.65035 0.34965 0.25000 1.00000
  Tb3 Tb 0.55217 0.44783 0.75000 1.00000
  Tb4 Tb 0.44783 0.55217 0.25000 1.00000
  Zn1 Zn 0.26963 0.73037 0.25000 1.00000
  Zn2 Zn 0.73037 0.26963 0.75000 1.00000
  Zn3 Zn 0.94765 0.05235 0.58455 1.00000
  Zn4 Zn 0.05235 0.94765 0.41545 1.00000
  Zn5 Zn 0.05235 0.94765 0.08455 1.00000
  Zn6 Zn 0.94765 0.05235 0.91545 1.00000
  In1 In 0.81968 0.18032 0.05464 1.00000
  In2 In 0.18032 0.81968 0.94536 1.00000
  In3 In 0.18032 0.81968 0.55464 1.00000
  In4 In 0.81968 0.18032 0.44536 1.00000
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