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ThTc2GeH

Alexandria ALEX

Alex-ID: agm007286689 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ThTc2GeH
Alex-ID
agm007286689
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
157.38
ų
Cell a
5.9379
Å
Cell b
5.9379
Å
Cell c
8.0038
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTc2GeH
Th
2.00 · 20.0%
Tc
4.00 · 40.0%
Ge
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1973
eV/atom
Formation energy
-0.2927
eV/atom
Corrected total energy
-74.9502
eV
Raw total energy
-74.9502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
5.3705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_64_spg63

Decomposition

ThTcGe Th(Tc2Ge)2 ThTcH5 Tc

Computed at

2024-07-09 22:54:15.848469

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: agm007286689).

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 agm007286689
data_agm007286689
_cell_length_a     5.93786
_cell_length_b     5.93786
_cell_length_c     8.00378
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.10372
_cell_volume       157.37950
_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
  Th1 Th 0.54773 0.45227 0.75000 1.00000
  Th2 Th 0.45227 0.54773 0.25000 1.00000
  Tc1 Tc 0.84424 0.15576 0.95522 1.00000
  Tc2 Tc 0.15576 0.84424 0.04478 1.00000
  Tc3 Tc 0.84424 0.15576 0.54478 1.00000
  Tc4 Tc 0.15576 0.84424 0.45522 1.00000
  Ge1 Ge 0.26826 0.73174 0.75000 1.00000
  Ge2 Ge 0.73174 0.26826 0.25000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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