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Nd2TcH8

Alexandria ALEX

Alex-ID: agm006457480 · Space group: C2/m (#12)

Basic Information

Formula
Nd2TcH8
Alex-ID
agm006457480
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.24
ų
Cell a
4.8359
Å
Cell b
4.8359
Å
Cell c
7.1093
Å
α angle
81.09
°
β angle
81.09
°
γ angle
44.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2TcH8
Nd
2.00 · 18.2%
Tc
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
-0.3969
eV/atom
Corrected total energy
-50.1946
eV
Raw total energy
-50.1946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_687_spg12

Decomposition

NdH3 Tc4H3 H2

Computed at

2024-03-01 00:18:24.730762

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: agm006457480).

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 agm006457480
data_agm006457480
_cell_length_a     4.83593
_cell_length_b     4.83593
_cell_length_c     7.10932
_cell_angle_alpha  81.09456
_cell_angle_beta   81.09456
_cell_angle_gamma  44.67325
_cell_volume       115.24239
_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 0.75517 0.75517 0.75564 1.00000
  Nd2 Nd 0.24483 0.24483 0.24436 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  H1 H 0.53221 0.53221 0.24227 1.00000
  H2 H 0.69840 0.69840 0.44419 1.00000
  H3 H 0.81804 0.81804 0.06112 1.00000
  H4 H 0.07149 0.07149 0.56036 1.00000
  H5 H 0.18196 0.18196 0.93888 1.00000
  H6 H 0.30160 0.30160 0.55581 1.00000
  H7 H 0.46779 0.46779 0.75773 1.00000
  H8 H 0.92851 0.92851 0.43964 1.00000
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