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Tb5HoTmIn2

Alexandria ALEX

Alex-ID: agm005177150 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Tb5HoTmIn2
Alex-ID
agm005177150
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
563.97
ų
Cell a
7.6576
Å
Cell b
7.6576
Å
Cell c
11.0371
Å
α angle
110.30
°
β angle
110.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5HoTmIn2
Tb
10.00 · 55.6%
Ho
2.00 · 11.1%
Tm
2.00 · 11.1%
In
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2436
eV/atom
Formation energy
0.0092
eV/atom
Corrected total energy
-75.3354
eV
Raw total energy
-75.3354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.1419
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Tb2Ho7 Tb2Ho HoTm5 Tb2In

Computed at

2023-01-07 22:25:22.911330

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: agm005177150).

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 agm005177150
data_agm005177150
_cell_length_a     7.65762
_cell_length_b     7.65762
_cell_length_c     11.03709
_cell_angle_alpha  110.29805
_cell_angle_beta   110.29805
_cell_angle_gamma  90.00000
_cell_volume       563.96597
_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 0.92364 0.42364 0.25162 1.00000
  Tb2 Tb 0.67202 0.17202 0.74838 1.00000
  Tb3 Tb 0.07636 0.57636 0.74838 1.00000
  Tb4 Tb 0.17202 0.07636 0.74838 1.00000
  Tb5 Tb 0.57636 0.67202 0.74838 1.00000
  Tb6 Tb 0.82798 0.92364 0.25162 1.00000
  Tb7 Tb 0.42364 0.32798 0.25162 1.00000
  Tb8 Tb 0.32798 0.82798 0.25162 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25000 0.25000 0.50000 1.00000
  Ho2 Ho 0.75000 0.75000 0.50000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
  In1 In 0.12317 0.37683 0.00000 1.00000
  In2 In 0.62317 0.12317 0.00000 1.00000
  In3 In 0.37683 0.87683 1.00000 1.00000
  In4 In 0.87683 0.62317 0.00000 1.00000
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