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Tm6Zn2Ag

Alexandria ALEX

Alex-ID: agm005802502 · Space group: Immm (#71)

Basic Information

Formula
Tm6Zn2Ag
Alex-ID
agm005802502
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
455.92
ų
Cell a
8.4003
Å
Cell b
8.4003
Å
Cell c
8.4003
Å
α angle
108.61
°
β angle
111.40
°
γ angle
108.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Zn2Ag
Tm
12.00 · 66.7%
Zn
4.00 · 22.2%
Ag
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-0.1894
eV/atom
Corrected total energy
-67.8825
eV
Raw total energy
-67.8825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
19.0532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Tm2Zn Tm3ZnAg2 Tm

Computed at

2023-07-10 16:00:42.243454

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: agm005802502).

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 agm005802502
data_agm005802502
_cell_length_a     8.40031
_cell_length_b     8.40031
_cell_length_c     8.40031
_cell_angle_alpha  108.60806
_cell_angle_beta   111.40169
_cell_angle_gamma  108.42138
_cell_volume       455.92308
_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
  Tm1 Tm 0.55363 0.73271 0.82092 1.00000
  Tm2 Tm 0.44637 0.26729 0.17908 1.00000
  Tm3 Tm 0.08821 0.26729 0.82092 1.00000
  Tm4 Tm 0.91179 0.73271 0.17908 1.00000
  Tm5 Tm 0.80178 0.75064 0.55242 1.00000
  Tm6 Tm 0.19822 0.24936 0.44758 1.00000
  Tm7 Tm 0.19822 0.75064 0.94886 1.00000
  Tm8 Tm 0.80178 0.24936 0.05114 1.00000
  Tm9 Tm 0.71690 0.39492 0.67802 1.00000
  Tm10 Tm 0.28310 0.60508 0.32198 1.00000
  Tm11 Tm 0.28310 0.96112 0.67802 1.00000
  Tm12 Tm 0.71690 0.03888 0.32198 1.00000
  Zn1 Zn 0.50000 0.37344 0.87344 1.00000
  Zn2 Zn 0.50000 0.62656 0.12656 1.00000
  Zn3 Zn 0.63739 0.00000 0.63739 1.00000
  Zn4 Zn 0.36261 1.00000 0.36261 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
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