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Tb2ZnAg2

Alexandria ALEX

Alex-ID: agm003403236 · Space group: C2/m (#12)

Basic Information

Formula
Tb2ZnAg2
Alex-ID
agm003403236
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.45
ų
Cell a
3.9592
Å
Cell b
5.6923
Å
Cell c
11.0882
Å
α angle
91.57
°
β angle
79.72
°
γ angle
69.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ZnAg2
Tb
4.00 · 40.0%
Zn
2.00 · 20.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.2794
eV/atom
Corrected total energy
-35.2844
eV
Raw total energy
-35.2844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
7.2596
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

TbZn2 TbAg2 TbAg

Computed at

2022-02-12 03:43:04.467580

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: agm003403236).

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 agm003403236
data_agm003403236
_cell_length_a     3.95924
_cell_length_b     5.69235
_cell_length_c     11.08823
_cell_angle_alpha  91.57155
_cell_angle_beta   79.71566
_cell_angle_gamma  69.64912
_cell_volume       229.44869
_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 0.65970 0.34822 0.33238 1.00000
  Tb2 Tb 0.92162 0.26529 0.89147 1.00000
  Tb3 Tb 0.34030 0.65178 0.66762 1.00000
  Tb4 Tb 0.07838 0.73471 0.10853 1.00000
  Zn1 Zn 0.61361 0.08923 0.68355 1.00000
  Zn2 Zn 0.38639 0.91077 0.31645 1.00000
  Ag1 Ag 0.11348 0.23007 0.54297 1.00000
  Ag2 Ag 0.64238 0.82608 0.88916 1.00000
  Ag3 Ag 0.88652 0.76993 0.45703 1.00000
  Ag4 Ag 0.35762 0.17392 0.11084 1.00000
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