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Tm3(ZnGa)4

Alexandria ALEX

Alex-ID: agm005696148 · Space group: Immm (#71)

Basic Information

Formula
Tm3(ZnGa)4
Alex-ID
agm005696148
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
205.89
ų
Cell a
4.2886
Å
Cell b
6.7587
Å
Cell c
8.1531
Å
α angle
114.49
°
β angle
105.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(ZnGa)4
Tm
3.00 · 27.3%
Zn
4.00 · 36.4%
Ga
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4966
eV/atom
Corrected total energy
-36.1070
eV
Raw total energy
-36.1070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

Tm3(ZnGa)4

Computed at

2023-06-29 23:37:27.111717

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: agm005696148).

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 agm005696148
data_agm005696148
_cell_length_a     4.28862
_cell_length_b     6.75870
_cell_length_c     8.15306
_cell_angle_alpha  114.48716
_cell_angle_beta   105.24855
_cell_angle_gamma  90.00000
_cell_volume       205.88736
_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 0.12436 0.12436 0.24873 1.00000
  Tm2 Tm 0.87564 0.87564 0.75127 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.33377 0.14437 0.66753 1.00000
  Zn2 Zn 0.66623 0.47683 0.33247 1.00000
  Zn3 Zn 0.66623 0.85563 0.33247 1.00000
  Zn4 Zn 0.33377 0.52317 0.66753 1.00000
  Ga1 Ga 0.21931 0.71931 0.43862 1.00000
  Ga2 Ga 0.78069 0.28069 0.56138 1.00000
  Ga3 Ga 0.50000 0.81167 1.00000 1.00000
  Ga4 Ga 0.50000 0.18833 0.00000 1.00000
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