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TbTmIn4

Alexandria ALEX

Alex-ID: agm003752175 · Space group: P4/mmm (#123)

Basic Information

Formula
TbTmIn4
Alex-ID
agm003752175
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
184.16
ų
Cell a
4.8529
Å
Cell b
4.8501
Å
Cell c
7.8246
Å
α angle
89.98
°
β angle
89.99
°
γ angle
90.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTmIn4
Tb
1.00 · 16.7%
Tm
1.00 · 16.7%
In
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3852
eV/atom
Formation energy
-0.0233
eV/atom
Corrected total energy
-20.3224
eV
Raw total energy
-20.3224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
2.7118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_169_spg123

Decomposition

TmIn2 Tb3In5 TbIn3

Computed at

2022-04-18 14:13:24.843840

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: agm003752175).

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 agm003752175
data_agm003752175
_cell_length_a     4.85288
_cell_length_b     4.85012
_cell_length_c     7.82460
_cell_angle_alpha  89.98380
_cell_angle_beta   89.99128
_cell_angle_gamma  90.65675
_cell_volume       184.15600
_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 0.50127 0.49738 0.99814 1.00000
  Tm1 Tm 0.00135 0.99722 0.49816 1.00000
  In1 In 0.50137 0.99728 0.25547 1.00000
  In2 In 0.50121 0.99742 0.74079 1.00000
  In3 In 0.00139 0.49713 0.74093 1.00000
  In4 In 0.00120 0.49730 0.25534 1.00000
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