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ThCr2FeH6

Alexandria ALEX

Alex-ID: agm007678463 · Space group: R-3m (#166)

Basic Information

Formula
ThCr2FeH6
Alex-ID
agm007678463
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
83.93
ų
Cell a
4.3309
Å
Cell b
4.3309
Å
Cell c
5.7366
Å
α angle
67.89
°
β angle
112.11
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCr2FeH6
Th
1.00 · 10.0%
Cr
2.00 · 20.0%
Fe
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2317
eV/atom
Formation energy
-0.1596
eV/atom
Corrected total energy
-56.1663
eV
Raw total energy
-56.1663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
5.4464
Total magnetisation
2.4641
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

ThFeH6 Cr

Computed at

2025-05-27 01:11:51

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: agm007678463).

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 agm007678463
data_agm007678463
_cell_length_a     4.33086
_cell_length_b     4.33086
_cell_length_c     5.73656
_cell_angle_alpha  67.88587
_cell_angle_beta   112.11413
_cell_angle_gamma  119.97691
_cell_volume       83.93477
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.19363 0.80637 0.58137 1.00000
  Cr2 Cr 0.80637 0.19363 0.41863 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  H1 H 0.92052 0.56531 0.78957 1.00000
  H2 H 0.43469 0.07948 0.78957 1.00000
  H3 H 0.56560 0.43440 0.21070 1.00000
  H4 H 0.07948 0.43469 0.21043 1.00000
  H5 H 0.56531 0.92052 0.21043 1.00000
  H6 H 0.43440 0.56560 0.78930 1.00000
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