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Mg5(TcH6)2

Alexandria ALEX

Alex-ID: agm098243442 · Space group: C2 (#5)

Basic Information

Formula
Mg5(TcH6)2
Alex-ID
agm098243442
Elements
3
Sites
19
Space group
C2 (#5)
Crystal system
monoclinic
Volume
169.35
ų
Cell a
5.7487
Å
Cell b
5.7487
Å
Cell c
6.2498
Å
α angle
72.43
°
β angle
107.57
°
γ angle
118.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5(TcH6)2
Mg
5.00 · 26.3%
Tc
2.00 · 10.5%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1666
eV/atom
Formation energy
-0.1984
eV/atom
Corrected total energy
-71.3509
eV
Raw total energy
-71.3509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
2.0424
Total magnetisation
0.4710
μB

Additional Information

Prototype ID

A2B5C12_71_spg12

Decomposition

Mg2TcH7 Tc4H3 Mg3TcH7

Computed at

2025-04-28 15:15:25

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: agm098243442).

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 agm098243442
data_agm098243442
_cell_length_a     5.74870
_cell_length_b     5.74870
_cell_length_c     6.24977
_cell_angle_alpha  72.43308
_cell_angle_beta   107.56692
_cell_angle_gamma  118.90187
_cell_volume       169.34676
_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 0.16876 0.65071 0.53424 1.00000
  Mg2 Mg 0.65071 0.16876 0.46576 1.00000
  Mg3 Mg 0.84625 0.46917 0.95991 1.00000
  Mg4 Mg 0.46917 0.84625 0.04009 1.00000
  Mg5 Mg 0.14989 0.14989 0.00000 1.00000
  Tc1 Tc 0.65809 0.65809 0.50000 1.00000
  Tc2 Tc 0.15926 0.15926 0.50000 1.00000
  H1 H 0.78631 0.10326 0.92361 1.00000
  H2 H 0.53062 0.21952 0.09128 1.00000
  H3 H 0.10326 0.78631 0.07639 1.00000
  H4 H 0.21952 0.53062 0.90872 1.00000
  H5 H 0.46055 0.83148 0.35666 1.00000
  H6 H 0.35391 0.98406 0.67805 1.00000
  H7 H 0.83148 0.46055 0.64334 1.00000
  H8 H 0.98406 0.35391 0.32195 1.00000
  H9 H 0.89125 0.92522 0.67050 1.00000
  H10 H 0.92522 0.89125 0.32950 1.00000
  H11 H 0.40641 0.41296 0.68005 1.00000
  H12 H 0.41296 0.40641 0.31995 1.00000
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