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Tb2Ho5GaNi2

Alexandria ALEX

Alex-ID: agm036630633 · Space group: P4/mbm (#127)

Basic Information

Formula
Tb2Ho5GaNi2
Alex-ID
agm036630633
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
500.70
ų
Cell a
11.7842
Å
Cell b
11.7842
Å
Cell c
3.6056
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho5GaNi2
Tb
4.00 · 20.0%
Ho
10.00 · 50.0%
Ga
2.00 · 10.0%
Ni
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.3320
eV/atom
Corrected total energy
-100.1488
eV
Raw total energy
-100.1488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

TbHo2Ni Ho36Ga5Ni13 Tb3Ga2 Ho3Ni

Computed at

2025-03-05 07:32:59

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: agm036630633).

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 agm036630633
data_agm036630633
_cell_length_a     11.78419
_cell_length_b     11.78419
_cell_length_c     3.60558
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       500.69594
_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 0.18319 0.68319 0.00000 1.00000
  Tb2 Tb 0.81681 0.31681 0.00000 1.00000
  Tb3 Tb 0.31681 0.18319 0.00000 1.00000
  Tb4 Tb 0.68319 0.81681 0.00000 1.00000
  Ho1 Ho 0.05846 0.20547 0.50000 1.00000
  Ho2 Ho 0.94154 0.79453 0.50000 1.00000
  Ho3 Ho 0.79453 0.05846 0.50000 1.00000
  Ho4 Ho 0.44154 0.70547 0.50000 1.00000
  Ho5 Ho 0.20547 0.94154 0.50000 1.00000
  Ho6 Ho 0.55846 0.29453 0.50000 1.00000
  Ho7 Ho 0.70547 0.55846 0.50000 1.00000
  Ho8 Ho 0.29453 0.44154 0.50000 1.00000
  Ho9 Ho 0.00000 0.50000 0.50000 1.00000
  Ho10 Ho 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.63078 0.13078 0.00000 1.00000
  Ni2 Ni 0.36922 0.86922 0.00000 1.00000
  Ni3 Ni 0.86922 0.63078 0.00000 1.00000
  Ni4 Ni 0.13078 0.36922 0.00000 1.00000
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