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YTm2Zn3

Alexandria ALEX

Alex-ID: agm005709382 · Space group: Cmmm (#65)

Basic Information

Formula
YTm2Zn3
Alex-ID
agm005709382
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
133.24
ų
Cell a
3.5489
Å
Cell b
4.9970
Å
Cell c
7.9178
Å
α angle
108.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm2Zn3
Y
1.00 · 16.7%
Tm
2.00 · 33.3%
Zn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.3516
eV/atom
Corrected total energy
-21.3505
eV
Raw total energy
-21.3505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1119
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

YTmZn2 TmZn

Computed at

2023-08-25 11:24:48.288452

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: agm005709382).

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 agm005709382
data_agm005709382
_cell_length_a     3.54894
_cell_length_b     4.99697
_cell_length_c     7.91777
_cell_angle_alpha  108.39426
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       133.23959
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.33330 0.66659 1.00000
  Tm2 Tm 0.00000 0.66670 0.33341 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.83075 0.66149 1.00000
  Zn3 Zn 0.50000 0.16925 0.33851 1.00000
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