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TaCr4H5

Alexandria ALEX

Alex-ID: agm006498541 · Space group: I4/m (#87)

Basic Information

Formula
TaCr4H5
Alex-ID
agm006498541
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
74.39
ų
Cell a
4.7822
Å
Cell b
4.7822
Å
Cell c
4.7822
Å
α angle
99.58
°
β angle
99.58
°
γ angle
131.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCr4H5
Ta
1.00 · 10.0%
Cr
4.00 · 40.0%
H
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
-0.0307
eV/atom
Corrected total energy
-66.8516
eV
Raw total energy
-66.8516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.4820
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

CrH TaH

Computed at

2025-05-27 17:18:56

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: agm006498541).

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 agm006498541
data_agm006498541
_cell_length_a     4.78223
_cell_length_b     4.78223
_cell_length_c     4.78223
_cell_angle_alpha  99.58419
_cell_angle_beta   99.58419
_cell_angle_gamma  131.83647
_cell_volume       74.39275
_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 0.99914 0.99914 0.00000 1.00000
  Cr1 Cr 0.80866 0.40223 0.21255 1.00000
  Cr2 Cr 0.59611 0.80866 0.40644 1.00000
  Cr3 Cr 0.40223 0.18968 0.59356 1.00000
  Cr4 Cr 0.18968 0.59611 0.78745 1.00000
  H1 H 0.31112 0.89231 0.20509 1.00000
  H2 H 0.10603 0.31112 0.41880 1.00000
  H3 H 0.89231 0.68723 0.58120 1.00000
  H4 H 0.68723 0.10603 0.79491 1.00000
  H5 H 0.49910 0.49910 0.00000 1.00000
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