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Ta(CrH2)2

Alexandria ALEX

Alex-ID: agm003458917 · Space group: Fd-3m (#227)

Basic Information

Formula
Ta(CrH2)2
Alex-ID
agm003458917
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
105.13
ų
Cell a
5.2946
Å
Cell b
5.2947
Å
Cell c
5.2977
Å
α angle
119.96
°
β angle
119.95
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(CrH2)2
Ta
2.00 · 14.3%
Cr
4.00 · 28.6%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.0538
eV/atom
Corrected total energy
-88.8700
eV
Raw total energy
-88.8700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
10.1208
Total magnetisation
2.4285
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

TaH2 CrH

Computed at

2022-02-28 19:29:38.026418

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: agm003458917).

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 agm003458917
data_agm003458917
_cell_length_a     5.29459
_cell_length_b     5.29470
_cell_length_c     5.29772
_cell_angle_alpha  119.96121
_cell_angle_beta   119.95163
_cell_angle_gamma  90.02302
_cell_volume       105.13120
_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 0.24993 0.75011 0.49999 1.00000
  Ta2 Ta 0.00007 0.99990 0.00001 1.00000
  Cr1 Cr 0.62501 0.37501 0.75001 1.00000
  Cr2 Cr 0.62500 0.87499 0.24998 1.00000
  Cr3 Cr 0.62501 0.37500 0.25002 1.00000
  Cr4 Cr 0.12499 0.37500 0.74998 1.00000
  H1 H 0.85589 0.14471 0.28899 1.00000
  H2 H 0.39410 0.60529 0.21101 1.00000
  H3 H 0.85551 0.56692 0.71091 1.00000
  H4 H 0.85537 0.14411 0.71111 1.00000
  H5 H 0.43297 0.14446 0.28896 1.00000
  H6 H 0.39450 0.18309 0.78910 1.00000
  H7 H 0.39462 0.60587 0.78887 1.00000
  H8 H 0.81703 0.60554 0.21105 1.00000
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