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Tm3Zn9Ag2

Alexandria ALEX

Alex-ID: agm005603447 · Space group: Immm (#71)

Basic Information

Formula
Tm3Zn9Ag2
Alex-ID
agm005603447
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
252.71
ų
Cell a
4.3879
Å
Cell b
8.1915
Å
Cell c
8.1915
Å
α angle
64.83
°
β angle
74.46
°
γ angle
74.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Zn9Ag2
Tm
3.00 · 21.4%
Zn
9.00 · 64.3%
Ag
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.2913
eV/atom
Corrected total energy
-34.6990
eV
Raw total energy
-34.6990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

Tm2Zn15Ag2 Tm2Zn3Ag4 TmZn3

Computed at

2023-06-15 05:50:44.900250

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: agm005603447).

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 agm005603447
data_agm005603447
_cell_length_a     4.38792
_cell_length_b     8.19151
_cell_length_c     8.19151
_cell_angle_alpha  64.82945
_cell_angle_beta   74.46462
_cell_angle_gamma  74.46462
_cell_volume       252.70807
_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
  Tm2 Tm 0.70640 0.29360 0.29360 1.00000
  Tm3 Tm 0.29360 0.70640 0.70640 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.66489 0.97507 0.69515 1.00000
  Zn3 Zn 0.33511 0.02493 0.30485 1.00000
  Zn4 Zn 0.66489 0.69515 0.97507 1.00000
  Zn5 Zn 0.33511 0.30485 0.02493 1.00000
  Zn6 Zn 0.86234 0.85613 0.41919 1.00000
  Zn7 Zn 0.13766 0.14387 0.58081 1.00000
  Zn8 Zn 0.86234 0.41919 0.85613 1.00000
  Zn9 Zn 0.13766 0.58081 0.14387 1.00000
  Ag1 Ag 0.50000 0.31384 0.68616 1.00000
  Ag2 Ag 0.50000 0.68616 0.31384 1.00000
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