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Tm3Mg4Zn7

Alexandria ALEX

Alex-ID: agm008518436 · Space group: C2/m (#12)

Basic Information

Formula
Tm3Mg4Zn7
Alex-ID
agm008518436
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.69
ų
Cell a
8.0236
Å
Cell b
8.0236
Å
Cell c
10.4224
Å
α angle
54.13
°
β angle
54.13
°
γ angle
31.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Mg4Zn7
Tm
3.00 · 21.4%
Mg
4.00 · 28.6%
Zn
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.2091
eV/atom
Corrected total energy
-31.6675
eV
Raw total energy
-31.6675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_69_spg12

Decomposition

MgZn TmMgZn2

Computed at

2024-05-10 03:23:39.601853

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: agm008518436).

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 agm008518436
data_agm008518436
_cell_length_a     8.02360
_cell_length_b     8.02360
_cell_length_c     10.42243
_cell_angle_alpha  54.12838
_cell_angle_beta   54.12838
_cell_angle_gamma  31.57584
_cell_volume       278.68926
_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 0.31776 0.31776 0.18878 1.00000
  Tm2 Tm 0.68224 0.68224 0.81122 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.67347 0.67347 0.49321 1.00000
  Mg2 Mg 0.32653 0.32653 0.50679 1.00000
  Mg3 Mg 0.84721 0.84721 0.91800 1.00000
  Mg4 Mg 0.15279 0.15279 0.08200 1.00000
  Zn1 Zn 0.34348 0.34348 0.75285 1.00000
  Zn2 Zn 0.51369 0.51369 0.18915 1.00000
  Zn3 Zn 0.90073 0.90073 0.30522 1.00000
  Zn4 Zn 0.65652 0.65652 0.24715 1.00000
  Zn5 Zn 0.09927 0.09927 0.69478 1.00000
  Zn6 Zn 0.00000 0.00000 0.00000 1.00000
  Zn7 Zn 0.48631 0.48631 0.81085 1.00000
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