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Ta(Cu3H4)2

Alexandria ALEX

Alex-ID: agm076167992 · Space group: P1 (#1)

Basic Information

Formula
Ta(Cu3H4)2
Alex-ID
agm076167992
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
131.65
ų
Cell a
4.3342
Å
Cell b
6.1196
Å
Cell c
5.3170
Å
α angle
90.10
°
β angle
90.59
°
γ angle
111.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(Cu3H4)2
Ta
1.00 · 6.7%
Cu
6.00 · 40.0%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1336
eV/atom
Formation energy
0.0816
eV/atom
Corrected total energy
-61.5062
eV
Raw total energy
-61.5062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_2974_spg1

Decomposition

CuH4 TaH2 Cu

Computed at

2025-05-27 07:38:44

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: agm076167992).

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 agm076167992
data_agm076167992
_cell_length_a     4.33415
_cell_length_b     6.11959
_cell_length_c     5.31700
_cell_angle_alpha  90.09870
_cell_angle_beta   90.59159
_cell_angle_gamma  111.00052
_cell_volume       131.64770
_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 0.88516 0.53359 0.77372 1.00000
  Cu1 Cu 0.52411 0.74089 0.48126 1.00000
  Cu2 Cu 0.28636 0.32004 0.03652 1.00000
  Cu3 Cu 0.53098 0.76531 0.99548 1.00000
  Cu4 Cu 0.26361 0.28047 0.54918 1.00000
  Cu5 Cu 0.73038 0.14538 0.27160 1.00000
  Cu6 Cu 0.07184 0.86240 0.24520 1.00000
  H1 H 0.63699 0.49591 0.47238 1.00000
  H2 H 0.51381 0.24569 0.80487 1.00000
  H3 H 0.87935 0.25818 0.58544 1.00000
  H4 H 0.16962 0.80833 0.94935 1.00000
  H5 H 0.12658 0.69169 0.48948 1.00000
  H6 H 0.93811 0.38279 0.08374 1.00000
  H7 H 0.79648 0.81525 0.72865 1.00000
  H8 H 0.33399 0.14187 0.28273 1.00000
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