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Tm3Mg2Zn7

Alexandria ALEX

Alex-ID: agm024731835 · Space group: R-3m (#166)

Basic Information

Formula
Tm3Mg2Zn7
Alex-ID
agm024731835
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
227.19
ų
Cell a
9.2050
Å
Cell b
9.2050
Å
Cell c
9.2050
Å
α angle
34.84
°
β angle
34.84
°
γ angle
34.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Mg2Zn7
Tm
3.00 · 25.0%
Mg
2.00 · 16.7%
Zn
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.2404
eV/atom
Corrected total energy
-28.4360
eV
Raw total energy
-28.4360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7566
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

TmMgZn2 TmZn3

Computed at

2025-05-17 00:19:14

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: agm024731835).

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 agm024731835
data_agm024731835
_cell_length_a     9.20495
_cell_length_b     9.20495
_cell_length_c     9.20495
_cell_angle_alpha  34.83780
_cell_angle_beta   34.83780
_cell_angle_gamma  34.83780
_cell_volume       227.19465
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.13895 0.13895 0.13895 1.00000
  Tm3 Tm 0.86105 0.86105 0.86105 1.00000
  Mg1 Mg 0.33431 0.33431 0.33431 1.00000
  Mg2 Mg 0.66569 0.66569 0.66569 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.07781 0.59132 0.59132 1.00000
  Zn3 Zn 0.59132 0.59132 0.07781 1.00000
  Zn4 Zn 0.59132 0.07781 0.59132 1.00000
  Zn5 Zn 0.92219 0.40868 0.40868 1.00000
  Zn6 Zn 0.40868 0.92219 0.40868 1.00000
  Zn7 Zn 0.40868 0.40868 0.92219 1.00000
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