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Ca2Tb2Zn3

Alexandria ALEX

Alex-ID: agm012010668 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ca2Tb2Zn3
Alex-ID
agm012010668
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
184.90
ų
Cell a
14.4405
Å
Cell b
14.4405
Å
Cell c
3.5616
Å
α angle
90.00
°
β angle
90.00
°
γ angle
165.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tb2Zn3
Ca
2.00 · 28.6%
Tb
2.00 · 28.6%
Zn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.2440
eV/atom
Corrected total energy
-18.8114
eV
Raw total energy
-18.8114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
6.2416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

CaTb3Zn4 Ca5Zn3 Ca

Computed at

2025-04-30 10:17:40

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: agm012010668).

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 agm012010668
data_agm012010668
_cell_length_a     14.44048
_cell_length_b     14.44048
_cell_length_c     3.56162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  165.58409
_cell_volume       184.90072
_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 0.68982 0.31018 0.00000 1.00000
  Ca2 Ca 0.31018 0.68982 0.00000 1.00000
  Tb1 Tb 0.56189 0.43811 0.00000 1.00000
  Tb2 Tb 0.43811 0.56189 0.00000 1.00000
  Zn1 Zn 0.87597 0.12403 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.12403 0.87597 0.50000 1.00000
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