Navigation

HEAS Data Platform · Materials Science Database

MgTcGe

Alexandria ALEX

Alex-ID: agm005643744 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
MgTcGe
Alex-ID
agm005643744
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
105.42
ų
Cell a
7.1215
Å
Cell b
3.0076
Å
Cell c
13.6023
Å
α angle
95.52
°
β angle
158.00
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTcGe
Mg
2.00 · 33.3%
Tc
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1038
eV/atom
Formation energy
-0.0953
eV/atom
Corrected total energy
-33.7278
eV
Raw total energy
-33.7278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
3.7569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_35_spg12

Decomposition

Tc2Ge Mg2Ge

Computed at

2023-06-17 20:07:23.444385

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: agm005643744).

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 agm005643744
data_agm005643744
_cell_length_a     7.12153
_cell_length_b     3.00758
_cell_length_c     13.60227
_cell_angle_alpha  95.52467
_cell_angle_beta   158.00247
_cell_angle_gamma  90.03474
_cell_volume       105.41680
_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 0.58445 0.09708 0.70128 1.00000
  Mg2 Mg 0.41555 0.90292 0.29872 1.00000
  Tc1 Tc 0.97191 0.62715 0.72607 1.00000
  Tc2 Tc 0.02809 0.37285 0.27393 1.00000
  Ge1 Ge 0.46893 0.19178 0.84552 1.00000
  Ge2 Ge 0.53107 0.80822 0.15448 1.00000
Get direct link