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TaTi(CrH3)2

Alexandria ALEX

Alex-ID: agm007724671 · Space group: C2/c (#15)

Basic Information

Formula
TaTi(CrH3)2
Alex-ID
agm007724671
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
152.24
ų
Cell a
5.6325
Å
Cell b
5.6325
Å
Cell c
4.9272
Å
α angle
81.38
°
β angle
81.38
°
γ angle
93.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi(CrH3)2
Ta
2.00 · 10.0%
Ti
2.00 · 10.0%
Cr
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
-0.1233
eV/atom
Corrected total energy
-119.3309
eV
Raw total energy
-119.3309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
7.9786
Total magnetisation
1.9044
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

TaTiH4 CrH

Computed at

2024-05-29 07:50:52.250498

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: agm007724671).

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 agm007724671
data_agm007724671
_cell_length_a     5.63247
_cell_length_b     5.63247
_cell_length_c     4.92718
_cell_angle_alpha  81.38378
_cell_angle_beta   81.38378
_cell_angle_gamma  93.52680
_cell_volume       152.24023
_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 0.85387 0.14613 0.75000 1.00000
  Ta2 Ta 0.14613 0.85387 0.25000 1.00000
  Ti1 Ti 0.39415 0.60585 0.75000 1.00000
  Ti2 Ti 0.60585 0.39415 0.25000 1.00000
  Cr1 Cr 0.09254 0.30220 0.17124 1.00000
  Cr2 Cr 0.69780 0.90746 0.32876 1.00000
  Cr3 Cr 0.90746 0.69780 0.82876 1.00000
  Cr4 Cr 0.30220 0.09254 0.67124 1.00000
  H1 H 0.38447 0.89277 0.92092 1.00000
  H2 H 0.10723 0.61553 0.57908 1.00000
  H3 H 0.61553 0.10723 0.07908 1.00000
  H4 H 0.89277 0.38447 0.42092 1.00000
  H5 H 0.15657 0.32178 0.80973 1.00000
  H6 H 0.67822 0.84343 0.69027 1.00000
  H7 H 0.84343 0.67822 0.19026 1.00000
  H8 H 0.32178 0.15657 0.30973 1.00000
  H9 H 0.53371 0.31352 0.63564 1.00000
  H10 H 0.68648 0.46629 0.86436 1.00000
  H11 H 0.46629 0.68648 0.36436 1.00000
  H12 H 0.31352 0.53371 0.13564 1.00000
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