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NdTcH6

Alexandria ALEX

Alex-ID: agm007362664 · Space group: P4_2/m (#84)

Basic Information

Formula
NdTcH6
Alex-ID
agm007362664
Elements
3
Sites
16
Space group
P4_2/m (#84)
Crystal system
tetragonal
Volume
135.91
ų
Cell a
4.5930
Å
Cell b
4.5930
Å
Cell c
6.4424
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTcH6
Nd
2.00 · 12.5%
Tc
2.00 · 12.5%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0750
eV/atom
Formation energy
-0.2832
eV/atom
Corrected total energy
-73.6843
eV
Raw total energy
-73.6843
eV

Electronic Structure

Indirect band gap
0.0064
eV
Direct band gap
0.0455
eV
DOS at Fermi level
4.8367
Total magnetisation
-0.7002
μB

Additional Information

Prototype ID

ABC6_589_spg84

Decomposition

NdH3 Tc4H3 H2

Computed at

2024-02-08 00:54:04

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: agm007362664).

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 agm007362664
data_agm007362664
_cell_length_a     4.59297
_cell_length_b     4.59297
_cell_length_c     6.44242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.90525
_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
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.75000 1.00000
  Tc2 Tc 0.50000 0.50000 0.25000 1.00000
  H1 H 0.17028 0.31525 0.25863 1.00000
  H2 H 0.82972 0.68475 0.25863 1.00000
  H3 H 0.68475 0.17028 0.75863 1.00000
  H4 H 0.31525 0.82972 0.75863 1.00000
  H5 H 0.82972 0.68475 0.74137 1.00000
  H6 H 0.17028 0.31525 0.74137 1.00000
  H7 H 0.31525 0.82972 0.24137 1.00000
  H8 H 0.68475 0.17028 0.24137 1.00000
  H9 H 0.49290 0.69998 0.50000 1.00000
  H10 H 0.50710 0.30002 0.50000 1.00000
  H11 H 0.30002 0.49290 0.00000 1.00000
  H12 H 0.69998 0.50710 0.00000 1.00000
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