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Tb3Ga3NiRh2

Alexandria ALEX

Alex-ID: agm037536720 · Space group: Pm (#6)

Basic Information

Formula
Tb3Ga3NiRh2
Alex-ID
agm037536720
Elements
4
Sites
36
Space group
Pm (#6)
Crystal system
monoclinic
Volume
681.11
ų
Cell a
6.8188
Å
Cell b
4.2987
Å
Cell c
23.2364
Å
α angle
90.00
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ga3NiRh2
Tb
12.00 · 33.3%
Ga
12.00 · 33.3%
Ni
4.00 · 11.1%
Rh
8.00 · 22.2%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.8127
eV/atom
Corrected total energy
-203.1446
eV
Raw total energy
-203.1446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
17.6954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_12_spg6

Decomposition

Tb2Ga2NiRh TbGaRh

Computed at

2025-01-18 16:46:59

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: agm037536720).

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 agm037536720
data_agm037536720
_cell_length_a     6.81884
_cell_length_b     4.29868
_cell_length_c     23.23642
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99386
_cell_angle_gamma  90.00000
_cell_volume       681.10618
_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 0.53033 0.00000 0.93655 1.00000
  Tb2 Tb 0.52886 0.00000 0.60462 1.00000
  Tb3 Tb 0.53112 0.00000 0.27074 1.00000
  Tb4 Tb 0.02869 0.00000 0.89488 1.00000
  Tb5 Tb 0.02656 0.00000 0.56415 1.00000
  Tb6 Tb 0.02737 0.00000 0.22903 1.00000
  Tb7 Tb 0.47209 0.50000 0.72905 1.00000
  Tb8 Tb 0.47023 0.50000 0.39577 1.00000
  Tb9 Tb 0.47068 0.50000 0.06096 1.00000
  Tb10 Tb 0.97125 0.50000 0.77114 1.00000
  Tb11 Tb 0.96973 0.50000 0.43806 1.00000
  Tb12 Tb 0.97043 0.50000 0.10342 1.00000
  Ga1 Ga 0.65287 0.00000 0.80811 1.00000
  Ga2 Ga 0.65569 0.00000 0.47593 1.00000
  Ga3 Ga 0.65585 0.00000 0.14141 1.00000
  Ga4 Ga 0.15271 0.00000 0.69258 1.00000
  Ga5 Ga 0.14738 0.00000 0.35651 1.00000
  Ga6 Ga 0.14713 0.00000 0.02176 1.00000
  Ga7 Ga 0.34432 0.50000 0.85283 1.00000
  Ga8 Ga 0.34555 0.50000 0.52355 1.00000
  Ga9 Ga 0.34754 0.50000 0.18875 1.00000
  Ga10 Ga 0.84438 0.50000 0.97890 1.00000
  Ga11 Ga 0.84088 0.50000 0.64729 1.00000
  Ga12 Ga 0.84271 0.50000 0.31321 1.00000
  Ni1 Ni 0.77688 0.00000 0.70514 1.00000
  Ni2 Ni 0.77504 0.00000 0.37136 1.00000
  Ni3 Ni 0.77546 0.00000 0.03693 1.00000
  Ni4 Ni 0.27799 0.00000 0.79516 1.00000
  Rh1 Rh 0.26802 0.00000 0.46299 1.00000
  Rh2 Rh 0.26872 0.00000 0.12811 1.00000
  Rh3 Rh 0.23225 0.50000 0.96097 1.00000
  Rh4 Rh 0.22772 0.50000 0.63153 1.00000
  Rh5 Rh 0.23014 0.50000 0.29640 1.00000
  Rh6 Rh 0.73073 0.50000 0.86990 1.00000
  Rh7 Rh 0.73101 0.50000 0.53836 1.00000
  Rh8 Rh 0.73171 0.50000 0.20395 1.00000
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