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Ta2FeH2

Alexandria ALEX

Alex-ID: agm007290501 · Space group: C2/m (#12)

Basic Information

Formula
Ta2FeH2
Alex-ID
agm007290501
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.59
ų
Cell a
4.2815
Å
Cell b
5.1529
Å
Cell c
5.9496
Å
α angle
117.60
°
β angle
111.03
°
γ angle
65.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2FeH2
Ta
4.00 · 40.0%
Fe
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
-0.0991
eV/atom
Corrected total energy
-78.2862
eV
Raw total energy
-78.2862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
5.9671
Total magnetisation
3.3434
μB

Additional Information

Prototype ID

AB2C2_1406_spg70

Decomposition

TaFe2 TaH2 TaH

Computed at

2024-03-21 04:27:25

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: agm007290501).

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 agm007290501
data_agm007290501
_cell_length_a     4.28146
_cell_length_b     5.15295
_cell_length_c     5.94955
_cell_angle_alpha  117.59808
_cell_angle_beta   111.02934
_cell_angle_gamma  65.53361
_cell_volume       103.58616
_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 0.18701 0.73410 0.60759 1.00000
  Ta2 Ta 0.52717 0.23170 0.78610 1.00000
  Ta3 Ta 0.47283 0.76830 0.21390 1.00000
  Ta4 Ta 0.81299 0.26590 0.39241 1.00000
  Fe1 Fe 0.83991 0.74023 0.91895 1.00000
  Fe2 Fe 0.16009 0.25977 0.08105 1.00000
  H1 H 0.02472 0.20253 0.75147 1.00000
  H2 H 0.67399 0.73354 0.58121 1.00000
  H3 H 0.97528 0.79747 0.24853 1.00000
  H4 H 0.32601 0.26646 0.41879 1.00000
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