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TmAlZn

Alexandria ALEX

Alex-ID: agm070313342 · Space group: Imma (#74)

Basic Information

Formula
TmAlZn
Alex-ID
agm070313342
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
115.19
ų
Cell a
5.4579
Å
Cell b
5.4579
Å
Cell c
5.4579
Å
α angle
119.36
°
β angle
120.37
°
γ angle
90.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAlZn
Tm
2.00 · 33.3%
Al
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-0.4201
eV/atom
Corrected total energy
-21.5110
eV
Raw total energy
-21.5110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
4.3097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

TmAlZn

Computed at

2025-04-14 09:37:28

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: agm070313342).

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 agm070313342
data_agm070313342
_cell_length_a     5.45790
_cell_length_b     5.45790
_cell_length_c     5.45790
_cell_angle_alpha  119.36253
_cell_angle_beta   120.36601
_cell_angle_gamma  90.23744
_cell_volume       115.18747
_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 0.62740 0.87740 0.75000 1.00000
  Tm2 Tm 0.37260 0.12260 0.25000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
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