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InTcH4

Alexandria ALEX

Alex-ID: agm007369722 · Space group: P-1 (#2)

Basic Information

Formula
InTcH4
Alex-ID
agm007369722
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
127.21
ų
Cell a
4.4232
Å
Cell b
4.3988
Å
Cell c
6.5552
Å
α angle
93.26
°
β angle
89.74
°
γ angle
92.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InTcH4
In
2.00 · 16.7%
Tc
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
0.1022
eV/atom
Corrected total energy
-50.9625
eV
Raw total energy
-50.9625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.6525
Total magnetisation
1.4396
μB

Additional Information

Prototype ID

ABC4_1744_spg12

Decomposition

InH10 Tc4H3 InH2

Computed at

2024-02-09 00:48:32

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: agm007369722).

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 agm007369722
data_agm007369722
_cell_length_a     4.42317
_cell_length_b     4.39877
_cell_length_c     6.55519
_cell_angle_alpha  93.26069
_cell_angle_beta   89.73516
_cell_angle_gamma  92.56833
_cell_volume       127.20641
_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
  In1 In 0.51129 0.55741 0.79540 1.00000
  In2 In 0.48871 0.44259 0.20460 1.00000
  Tc1 Tc 0.50000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.50000 0.50000 1.00000
  H1 H 0.18511 0.19214 0.61319 1.00000
  H2 H 0.17157 0.82222 0.37825 1.00000
  H3 H 0.81489 0.80786 0.38681 1.00000
  H4 H 0.82843 0.17778 0.62175 1.00000
  H5 H 0.00702 0.59141 0.76665 1.00000
  H6 H 0.51640 0.99479 0.23122 1.00000
  H7 H 0.99298 0.40859 0.23335 1.00000
  H8 H 0.48360 0.00521 0.76878 1.00000
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