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Tm(ZnAg3)3

Alexandria ALEX

Alex-ID: agm006018375 · Space group: C2/m (#12)

Basic Information

Formula
Tm(ZnAg3)3
Alex-ID
agm006018375
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.43
ų
Cell a
5.3030
Å
Cell b
7.0756
Å
Cell c
7.1575
Å
α angle
82.97
°
β angle
68.26
°
γ angle
70.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(ZnAg3)3
Tm
1.00 · 7.7%
Zn
3.00 · 23.1%
Ag
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.0920
eV/atom
Corrected total energy
-35.1633
eV
Raw total energy
-35.1633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
4.8258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

ZnAg2 Tm2Zn3Ag4 Ag

Computed at

2023-08-10 08:35:57.038919

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: agm006018375).

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 agm006018375
data_agm006018375
_cell_length_a     5.30303
_cell_length_b     7.07561
_cell_length_c     7.15746
_cell_angle_alpha  82.96574
_cell_angle_beta   68.25632
_cell_angle_gamma  70.69637
_cell_volume       235.43100
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.69859 0.78895 0.78484 1.00000
  Ag2 Ag 0.30141 0.21105 0.21516 1.00000
  Ag3 Ag 0.51657 0.21105 0.78484 1.00000
  Ag4 Ag 0.48343 0.78895 0.21516 1.00000
  Ag5 Ag 0.66694 0.34122 0.35479 1.00000
  Ag6 Ag 0.33306 0.65878 0.64521 1.00000
  Ag7 Ag 0.97827 0.65878 0.35479 1.00000
  Ag8 Ag 0.02173 0.34122 0.64521 1.00000
  Ag9 Ag 0.00000 0.50000 0.00000 1.00000
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