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Ca(Tb2Zn)4

Alexandria ALEX

Alex-ID: agm097571844 · Space group: Pm (#6)

Basic Information

Formula
Ca(Tb2Zn)4
Alex-ID
agm097571844
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
357.54
ų
Cell a
3.6172
Å
Cell b
10.7849
Å
Cell c
10.3441
Å
α angle
62.38
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Tb2Zn)4
Ca
1.00 · 7.7%
Tb
8.00 · 61.5%
Zn
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.1363
eV/atom
Corrected total energy
-45.9452
eV
Raw total energy
-45.9452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
15.3427
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

Tb2Zn Ca

Computed at

2025-06-07 08:25:49

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: agm097571844).

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 agm097571844
data_agm097571844
_cell_length_a     3.61723
_cell_length_b     10.78494
_cell_length_c     10.34414
_cell_angle_alpha  62.37661
_cell_angle_beta   89.99913
_cell_angle_gamma  89.98967
_cell_volume       357.54341
_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 0.73109 0.99267 0.09571 1.00000
  Tb1 Tb 0.73089 0.31237 0.14790 1.00000
  Tb2 Tb 0.73049 0.62014 0.22016 1.00000
  Tb3 Tb 0.73057 0.62771 0.77332 1.00000
  Tb4 Tb 0.73100 0.97865 0.53821 1.00000
  Tb5 Tb 0.23058 0.73967 0.44310 1.00000
  Tb6 Tb 0.23075 0.30217 0.46272 1.00000
  Tb7 Tb 0.23077 0.31611 0.83600 1.00000
  Tb8 Tb 0.23084 0.87328 0.86599 1.00000
  Zn1 Zn 0.73088 0.13850 0.73709 1.00000
  Zn2 Zn 0.23063 0.55162 0.03237 1.00000
  Zn3 Zn 0.73046 0.47617 0.56494 1.00000
  Zn4 Zn 0.23103 0.07095 0.28250 1.00000
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