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Tb7InAg4

Alexandria ALEX

Alex-ID: agm003666857 · Space group: C2/m (#12)

Basic Information

Formula
Tb7InAg4
Alex-ID
agm003666857
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.75
ų
Cell a
5.7087
Å
Cell b
8.7762
Å
Cell c
7.7731
Å
α angle
66.96
°
β angle
68.46
°
γ angle
71.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7InAg4
Tb
7.00 · 58.3%
In
1.00 · 8.3%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2182
eV/atom
Formation energy
-0.0773
eV/atom
Corrected total energy
-47.5286
eV
Raw total energy
-47.5286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
14.5308
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Tb3In TbAg

Computed at

2022-04-08 14:43:18.538115

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: agm003666857).

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 agm003666857
data_agm003666857
_cell_length_a     5.70871
_cell_length_b     8.77619
_cell_length_c     7.77308
_cell_angle_alpha  66.95818
_cell_angle_beta   68.45631
_cell_angle_gamma  71.01997
_cell_volume       325.74990
_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 0.82050 0.87869 0.48032 1.00000
  Tb2 Tb 0.17950 0.12131 0.51968 1.00000
  Tb3 Tb 0.07726 0.59249 0.25300 1.00000
  Tb4 Tb 0.92274 0.40751 0.74700 1.00000
  Tb5 Tb 0.27592 0.68473 0.76343 1.00000
  Tb6 Tb 0.50000 0.00000 0.00000 1.00000
  Tb7 Tb 0.72408 0.31527 0.23657 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.52450 0.31511 0.63589 1.00000
  Ag2 Ag 0.47550 0.68489 0.36411 1.00000
  Ag3 Ag 0.69010 0.66221 0.95758 1.00000
  Ag4 Ag 0.30990 0.33779 0.04242 1.00000
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