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Y6MgTc2

Alexandria ALEX

Alex-ID: agm005697794 · Space group: Immm (#71)

Basic Information

Formula
Y6MgTc2
Alex-ID
agm005697794
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
488.40
ų
Cell a
8.6060
Å
Cell b
8.6060
Å
Cell c
8.6060
Å
α angle
104.96
°
β angle
111.80
°
γ angle
111.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6MgTc2
Y
12.00 · 66.7%
Mg
2.00 · 11.1%
Tc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.0626
eV/atom
Corrected total energy
-123.3366
eV
Raw total energy
-123.3366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
22.1850
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C6_1148_spg71

Decomposition

Y3Tc YMg YTc2

Computed at

2023-07-08 17:35:44.761801

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: agm005697794).

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 agm005697794
data_agm005697794
_cell_length_a     8.60599
_cell_length_b     8.60599
_cell_length_c     8.60599
_cell_angle_alpha  104.95504
_cell_angle_beta   111.80283
_cell_angle_gamma  111.74803
_cell_volume       488.39661
_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
  Y1 Y 0.52674 0.71698 0.80976 1.00000
  Y2 Y 0.47326 0.28302 0.19024 1.00000
  Y3 Y 0.09278 0.28302 0.80976 1.00000
  Y4 Y 0.90722 0.71698 0.19024 1.00000
  Y5 Y 0.78673 0.76586 0.55259 1.00000
  Y6 Y 0.21327 0.23414 0.44741 1.00000
  Y7 Y 0.21327 0.76586 0.97913 1.00000
  Y8 Y 0.78673 0.23414 0.02087 1.00000
  Y9 Y 0.70386 0.39034 0.68649 1.00000
  Y10 Y 0.29614 0.60966 0.31351 1.00000
  Y11 Y 0.29614 0.98263 0.68649 1.00000
  Y12 Y 0.70386 0.01737 0.31351 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.38723 0.88723 1.00000
  Tc2 Tc 0.50000 0.61277 0.11277 1.00000
  Tc3 Tc 0.62773 0.00000 0.62773 1.00000
  Tc4 Tc 0.37227 1.00000 0.37227 1.00000
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