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Ta2Cr2Ni2H

Alexandria ALEX

Alex-ID: agm073028987 · Space group: Amm2 (#38)

Basic Information

Formula
Ta2Cr2Ni2H
Alex-ID
agm073028987
Elements
4
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
166.91
ų
Cell a
4.9560
Å
Cell b
4.9560
Å
Cell c
7.9930
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Cr2Ni2H
Ta
4.00 · 28.6%
Cr
4.00 · 28.6%
Ni
4.00 · 28.6%
H
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
-0.1318
eV/atom
Corrected total energy
-117.3637
eV
Raw total energy
-117.3637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
13.7867
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB2C2D2_816_spg38

Decomposition

TaCr2 CrH TaH TaNi3

Computed at

2024-10-29 00:46:30

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: agm073028987).

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 agm073028987
data_agm073028987
_cell_length_a     4.95605
_cell_length_b     4.95605
_cell_length_c     7.99304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.77341
_cell_volume       166.90585
_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 0.66843 0.33157 0.18558 1.00000
  Ta2 Ta 0.66843 0.33157 0.81442 1.00000
  Ta3 Ta 0.34655 0.65345 0.30755 1.00000
  Ta4 Ta 0.34655 0.65345 0.69245 1.00000
  Cr1 Cr 0.99307 0.00693 0.24185 1.00000
  Cr2 Cr 0.99307 0.00693 0.75815 1.00000
  Cr3 Cr 0.80584 0.64795 0.50000 1.00000
  Cr4 Cr 0.35205 0.19416 0.50000 1.00000
  Ni1 Ni 0.66069 0.83150 0.00000 1.00000
  Ni2 Ni 0.16850 0.33931 0.00000 1.00000
  Ni3 Ni 0.16632 0.83368 0.00000 1.00000
  Ni4 Ni 0.82695 0.17305 0.50000 1.00000
  H1 H 0.13929 0.86071 0.37585 1.00000
  H2 H 0.13929 0.86071 0.62415 1.00000
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