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Tm2ZnSnGe

Alexandria ALEX

Alex-ID: agm005000574 · Space group: P2_1/m (#11)

Basic Information

Formula
Tm2ZnSnGe
Alex-ID
agm005000574
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
236.74
ų
Cell a
4.3867
Å
Cell b
7.5167
Å
Cell c
7.1797
Å
α angle
90.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2ZnSnGe
Tm
4.00 · 40.0%
Zn
2.00 · 20.0%
Sn
2.00 · 20.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-0.5966
eV/atom
Corrected total energy
-43.6490
eV
Raw total energy
-43.6490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0429
eV
DOS at Fermi level
2.3815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1543_spg11

Decomposition

TmZnSn TmGe

Computed at

2022-07-05 07:24:42.045328

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: agm005000574).

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 agm005000574
data_agm005000574
_cell_length_a     4.38670
_cell_length_b     7.51666
_cell_length_c     7.17970
_cell_angle_alpha  90.09754
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.73807
_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 0.75000 0.78335 0.50709 1.00000
  Tm2 Tm 0.75000 0.78135 0.99261 1.00000
  Tm3 Tm 0.25000 0.21665 0.49291 1.00000
  Tm4 Tm 0.25000 0.21865 0.00739 1.00000
  Zn1 Zn 0.25000 0.59261 0.74550 1.00000
  Zn2 Zn 0.75000 0.40739 0.25450 1.00000
  Sn1 Sn 0.25000 0.60608 0.25034 1.00000
  Sn2 Sn 0.75000 0.39392 0.74966 1.00000
  Ge1 Ge 0.25000 0.92169 0.75073 1.00000
  Ge2 Ge 0.75000 0.07831 0.24927 1.00000
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