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ThZn5Ag7

Alexandria ALEX

Alex-ID: agm006068359 · Space group: Imm2 (#44)

Basic Information

Formula
ThZn5Ag7
Alex-ID
agm006068359
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
231.62
ų
Cell a
5.2518
Å
Cell b
7.1413
Å
Cell c
7.1413
Å
α angle
82.36
°
β angle
68.43
°
γ angle
68.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZn5Ag7
Th
1.00 · 7.7%
Zn
5.00 · 38.5%
Ag
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.1086
eV/atom
Corrected total energy
-35.1845
eV
Raw total energy
-35.1845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

Th2Zn15Ag2 ThZn2Ag Ag

Computed at

2023-08-08 02:54:12.077499

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: agm006068359).

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 agm006068359
data_agm006068359
_cell_length_a     5.25181
_cell_length_b     7.14133
_cell_length_c     7.14133
_cell_angle_alpha  82.35555
_cell_angle_beta   68.42585
_cell_angle_gamma  68.42585
_cell_volume       231.62127
_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
  Th1 Th 0.99715 0.00285 0.00285 1.00000
  Zn1 Zn 0.50241 0.99624 0.49962 1.00000
  Zn2 Zn 0.00174 0.99624 0.49962 1.00000
  Zn3 Zn 0.50241 0.49962 0.99624 1.00000
  Zn4 Zn 0.00174 0.49962 0.99624 1.00000
  Zn5 Zn 0.71944 0.78056 0.78056 1.00000
  Ag1 Ag 0.64755 0.35245 0.35245 1.00000
  Ag2 Ag 0.34050 0.65950 0.65950 1.00000
  Ag3 Ag 0.99930 0.34935 0.65205 1.00000
  Ag4 Ag 0.99930 0.65205 0.34935 1.00000
  Ag5 Ag 0.28060 0.21940 0.21940 1.00000
  Ag6 Ag 0.50394 0.78585 0.20628 1.00000
  Ag7 Ag 0.50394 0.20628 0.78585 1.00000
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