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CaTb3Zn4

Alexandria ALEX

Alex-ID: agm017275325 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CaTb3Zn4
Alex-ID
agm017275325
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
186.97
ų
Cell a
8.0435
Å
Cell b
8.0435
Å
Cell c
8.0435
Å
α angle
143.04
°
β angle
143.04
°
γ angle
53.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb3Zn4
Ca
1.00 · 12.5%
Tb
3.00 · 37.5%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.3088
eV/atom
Corrected total energy
-23.4819
eV
Raw total energy
-23.4819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
7.7065
Total magnetisation
0.1564
μB

Additional Information

Prototype ID

AB3C4_1512_spg5

Decomposition

CaTb3Zn4

Computed at

2025-01-17 18:37:14

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: agm017275325).

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 agm017275325
data_agm017275325
_cell_length_a     8.04353
_cell_length_b     8.04353
_cell_length_c     8.04353
_cell_angle_alpha  143.03837
_cell_angle_beta   143.03837
_cell_angle_gamma  53.26772
_cell_volume       186.96820
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.75019 0.75019 0.00000 1.00000
  Tb3 Tb 0.24981 0.24981 0.00000 1.00000
  Zn1 Zn 0.87184 0.37184 0.50000 1.00000
  Zn2 Zn 0.12816 0.62816 0.50000 1.00000
  Zn3 Zn 0.62816 0.12816 0.50000 1.00000
  Zn4 Zn 0.37184 0.87184 0.50000 1.00000
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