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Ta2Nb(CuH4)3

Alexandria ALEX

Alex-ID: agm006606402 · Space group: P1 (#1)

Basic Information

Formula
Ta2Nb(CuH4)3
Alex-ID
agm006606402
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
138.20
ų
Cell a
5.1878
Å
Cell b
4.8788
Å
Cell c
5.9175
Å
α angle
74.46
°
β angle
75.15
°
γ angle
78.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Nb(CuH4)3
Ta
2.00 · 11.1%
Nb
1.00 · 5.6%
Cu
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1420
eV/atom
Formation energy
0.0023
eV/atom
Corrected total energy
-85.0905
eV
Raw total energy
-85.0905
eV

Electronic Structure

Indirect band gap
0.2012
eV
Direct band gap
0.4956
eV
DOS at Fermi level
0.1206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_722_spg1

Decomposition

Ta2NbH8 Cu CuH4

Computed at

2025-05-26 11:51:06

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: agm006606402).

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 agm006606402
data_agm006606402
_cell_length_a     5.18783
_cell_length_b     4.87879
_cell_length_c     5.91750
_cell_angle_alpha  74.46114
_cell_angle_beta   75.14923
_cell_angle_gamma  78.79361
_cell_volume       138.20345
_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
  Ta1 Ta 0.56862 0.55962 0.25782 1.00000
  Ta2 Ta 0.37461 0.45003 0.77765 1.00000
  Nb1 Nb 0.95765 0.99515 0.05148 1.00000
  Cu1 Cu 0.61625 0.96325 0.52657 1.00000
  Cu2 Cu 0.13085 0.90070 0.48479 1.00000
  Cu3 Cu 0.92428 0.41809 0.58457 1.00000
  H1 H 0.13442 0.80940 0.78227 1.00000
  H2 H 0.00628 0.39638 0.88461 1.00000
  H3 H 0.59671 0.70206 0.79013 1.00000
  H4 H 0.70743 0.21061 0.83180 1.00000
  H5 H 0.75547 0.78778 0.96924 1.00000
  H6 H 0.35864 0.28359 0.51749 1.00000
  H7 H 0.88865 0.16253 0.33350 1.00000
  H8 H 0.92386 0.60027 0.25736 1.00000
  H9 H 0.36434 0.40099 0.11052 1.00000
  H10 H 0.26761 0.83111 0.19509 1.00000
  H11 H 0.33228 0.07443 0.90691 1.00000
  H12 H 0.59205 0.95401 0.23822 1.00000
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