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Tm2Zn2Ag

Alexandria ALEX

Alex-ID: agm003403232 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Zn2Ag
Alex-ID
agm003403232
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.38
ų
Cell a
4.4984
Å
Cell b
5.7348
Å
Cell c
9.3833
Å
α angle
89.02
°
β angle
76.13
°
γ angle
66.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Zn2Ag
Tm
4.00 · 40.0%
Zn
4.00 · 40.0%
Ag
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.2879
eV/atom
Corrected total energy
-31.5808
eV
Raw total energy
-31.5808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0657
eV
DOS at Fermi level
9.4057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

TmZn2 Tm5ZnAg4 TmAg2

Computed at

2022-02-12 02:58:35.171996

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: agm003403232).

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 agm003403232
data_agm003403232
_cell_length_a     4.49844
_cell_length_b     5.73482
_cell_length_c     9.38326
_cell_angle_alpha  89.02223
_cell_angle_beta   76.13083
_cell_angle_gamma  66.90829
_cell_volume       215.37648
_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 0.68117 0.30773 0.32993 1.00000
  Tm2 Tm 0.91685 0.27192 0.89438 1.00000
  Tm3 Tm 0.31883 0.69227 0.67007 1.00000
  Tm4 Tm 0.08315 0.72808 0.10562 1.00000
  Zn1 Zn 0.06606 0.30172 0.56617 1.00000
  Zn2 Zn 0.63915 0.83319 0.88850 1.00000
  Zn3 Zn 0.93394 0.69828 0.43383 1.00000
  Zn4 Zn 0.36085 0.16681 0.11150 1.00000
  Ag1 Ag 0.61853 0.10794 0.65499 1.00000
  Ag2 Ag 0.38147 0.89206 0.34501 1.00000
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