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TaCoH3

Alexandria ALEX

Alex-ID: agm005758618 · Space group: Pbam (#55)

Basic Information

Formula
TaCoH3
Alex-ID
agm005758618
Elements
3
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
146.68
ų
Cell a
4.4209
Å
Cell b
5.0017
Å
Cell c
7.9655
Å
α angle
90.00
°
β angle
56.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCoH3
Ta
4.00 · 20.0%
Co
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-0.1099
eV/atom
Corrected total energy
-116.9801
eV
Raw total energy
-116.9801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0627
eV
DOS at Fermi level
7.0978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7843_spg55

Decomposition

TaCoH3

Computed at

2023-07-04 02:10:58.472971

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: agm005758618).

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 agm005758618
data_agm005758618
_cell_length_a     4.42088
_cell_length_b     5.00172
_cell_length_c     7.96545
_cell_angle_alpha  89.99937
_cell_angle_beta   56.38554
_cell_angle_gamma  89.99969
_cell_volume       146.67957
_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 0.88032 0.75058 0.61919 1.00000
  Ta2 Ta 0.11968 0.24942 0.38081 1.00000
  Ta3 Ta 0.61967 0.25057 0.88081 1.00000
  Ta4 Ta 0.38033 0.74943 0.11919 1.00000
  Co1 Co 0.81542 0.39989 0.18438 1.00000
  Co2 Co 0.18458 0.60011 0.81562 1.00000
  Co3 Co 0.68460 0.89989 0.31560 1.00000
  Co4 Co 0.31540 0.10011 0.68440 1.00000
  H1 H 0.27740 0.99929 0.49997 1.00000
  H2 H 0.72260 0.00071 0.50003 1.00000
  H3 H 0.22259 0.49931 0.00003 1.00000
  H4 H 0.77741 0.50069 0.99997 1.00000
  H5 H 0.92760 0.91068 0.84364 1.00000
  H6 H 0.61479 0.08949 0.15627 1.00000
  H7 H 0.57238 0.41069 0.65636 1.00000
  H8 H 0.88521 0.58950 0.34373 1.00000
  H9 H 0.07240 0.08932 0.15636 1.00000
  H10 H 0.38521 0.91051 0.84373 1.00000
  H11 H 0.42762 0.58931 0.34364 1.00000
  H12 H 0.11479 0.41050 0.65627 1.00000
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