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Ta2CrH3

Alexandria ALEX

Alex-ID: agm003418249 · Space group: Immm (#71)

Basic Information

Formula
Ta2CrH3
Alex-ID
agm003418249
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
109.75
ų
Cell a
3.7265
Å
Cell b
6.0718
Å
Cell c
5.4052
Å
α angle
105.99
°
β angle
110.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2CrH3
Ta
4.00 · 33.3%
Cr
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
-0.0631
eV/atom
Corrected total energy
-86.8534
eV
Raw total energy
-86.8533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
4.3779
Total magnetisation
1.3510
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

CrH TaH

Computed at

2022-02-13 07:43:36.515558

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: agm003418249).

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 agm003418249
data_agm003418249
_cell_length_a     3.72650
_cell_length_b     6.07185
_cell_length_c     5.40519
_cell_angle_alpha  105.99325
_cell_angle_beta   110.16437
_cell_angle_gamma  90.00000
_cell_volume       109.74889
_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 0.66405 0.58250 0.32808 1.00000
  Ta2 Ta 0.66403 0.08250 0.32808 1.00000
  Ta3 Ta 0.33597 0.91750 0.67192 1.00000
  Ta4 Ta 0.33595 0.41750 0.67192 1.00000
  Cr1 Cr 0.00015 0.75000 0.00000 1.00000
  Cr2 Cr 0.99985 0.25000 1.00000 1.00000
  H1 H 0.49994 0.25000 0.00000 1.00000
  H2 H 0.50006 0.75000 1.00000 1.00000
  H3 H 0.10315 0.05072 0.20632 1.00000
  H4 H 0.89682 0.44928 0.79368 1.00000
  H5 H 0.10318 0.55072 0.20632 1.00000
  H6 H 0.89685 0.94928 0.79368 1.00000
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