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TbCr(GaH4)2

Alexandria ALEX

Alex-ID: agm007226578 · Space group: P-3m1 (#164)

Basic Information

Formula
TbCr(GaH4)2
Alex-ID
agm007226578
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
100.08
ų
Cell a
4.3222
Å
Cell b
4.3226
Å
Cell c
6.1854
Å
α angle
90.02
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCr(GaH4)2
Tb
1.00 · 8.3%
Cr
1.00 · 8.3%
Ga
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
-0.1506
eV/atom
Corrected total energy
-48.0390
eV
Raw total energy
-48.0390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1142_spg2

Decomposition

CrH TbH3 GaH9 CrGa4

Computed at

2024-01-31 18:13:17

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: agm007226578).

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 agm007226578
data_agm007226578
_cell_length_a     4.32218
_cell_length_b     4.32259
_cell_length_c     6.18535
_cell_angle_alpha  90.01811
_cell_angle_beta   89.99840
_cell_angle_gamma  119.99693
_cell_volume       100.08167
_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
  Tb1 Tb 0.00000 0.00001 0.49999 1.00000
  Cr1 Cr 1.00000 0.99999 0.00002 1.00000
  Ga1 Ga 0.33331 0.66661 0.87015 1.00000
  Ga2 Ga 0.66668 0.33338 0.12984 1.00000
  H1 H 0.16112 0.83971 0.19280 1.00000
  H2 H 0.32143 0.16036 0.80719 1.00000
  H3 H 0.16076 0.32169 0.19281 1.00000
  H4 H 0.83888 0.16030 0.80720 1.00000
  H5 H 0.67857 0.83963 0.19281 1.00000
  H6 H 0.83922 0.67830 0.80719 1.00000
  H7 H 0.66681 0.33367 0.43041 1.00000
  H8 H 0.33317 0.66630 0.56958 1.00000
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