Navigation

HEAS Data Platform · Materials Science Database

MgZn3Tc2

Alexandria ALEX

Alex-ID: agm071676552 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
MgZn3Tc2
Alex-ID
agm071676552
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
96.12
ų
Cell a
5.0128
Å
Cell b
5.0128
Å
Cell c
4.4168
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn3Tc2
Mg
1.00 · 16.7%
Zn
3.00 · 50.0%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
0.0398
eV/atom
Corrected total energy
-25.9227
eV
Raw total energy
-25.9227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
4.8864
Total magnetisation
0.0039
μB

Additional Information

Prototype ID

AB2C3_659_spg191

Decomposition

ZnTc2 Zn3Tc Mg4Zn7

Computed at

2025-04-13 19:22:50

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: agm071676552).

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 agm071676552
data_agm071676552
_cell_length_a     5.01278
_cell_length_b     5.01278
_cell_length_c     4.41681
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       96.11621
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.66667 0.33333 0.00000 1.00000
  Tc2 Tc 0.33333 0.66667 0.00000 1.00000
Get direct link