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Ac2Ta2H5

Alexandria ALEX

Alex-ID: agm007138280 · Space group: Imma (#74)

Basic Information

Formula
Ac2Ta2H5
Alex-ID
agm007138280
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
251.25
ų
Cell a
9.1234
Å
Cell b
9.1234
Å
Cell c
9.1234
Å
α angle
146.46
°
β angle
143.00
°
γ angle
50.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ta2H5
Ac
4.00 · 22.2%
Ta
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4974
eV/atom
Formation energy
-0.0159
eV/atom
Corrected total energy
-96.5274
eV
Raw total energy
-96.5274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_212_spg46

Decomposition

AcH3 Ac4H9 Ta

Computed at

2024-01-27 22:26:07.017499

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: agm007138280).

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 agm007138280
data_agm007138280
_cell_length_a     9.12336
_cell_length_b     9.12336
_cell_length_c     9.12336
_cell_angle_alpha  146.45681
_cell_angle_beta   142.99892
_cell_angle_gamma  50.79524
_cell_volume       251.24762
_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
  Ac1 Ac 0.15231 0.62698 0.52533 1.00000
  Ac2 Ac 0.84769 0.37302 0.47467 1.00000
  Ac3 Ac 0.60165 0.12698 0.47467 1.00000
  Ac4 Ac 0.39835 0.87302 0.52533 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  Ta3 Ta 0.14810 0.25000 0.89810 1.00000
  Ta4 Ta 0.85190 0.75000 0.10190 1.00000
  H1 H 0.77615 0.77615 0.50000 1.00000
  H2 H 0.22385 0.72385 0.00000 1.00000
  H3 H 0.77615 0.27615 0.00000 1.00000
  H4 H 0.22385 0.22385 0.50000 1.00000
  H5 H 0.08807 0.12550 0.96256 1.00000
  H6 H 0.91193 0.87450 0.03744 1.00000
  H7 H 0.66294 0.62550 0.03744 1.00000
  H8 H 0.33706 0.37450 0.96256 1.00000
  H9 H 0.50000 0.50000 0.50000 1.00000
  H10 H 0.50000 0.00000 0.00000 1.00000
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