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Tb2NdTmIn4

Alexandria ALEX

Alex-ID: agm017966569 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb2NdTmIn4
Alex-ID
agm017966569
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
216.79
ų
Cell a
5.3420
Å
Cell b
5.3420
Å
Cell c
7.5967
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NdTmIn4
Tb
2.00 · 25.0%
Nd
1.00 · 12.5%
Tm
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.4502
eV/atom
Corrected total energy
-33.1886
eV
Raw total energy
-33.1886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
3.5702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1149_spg1

Decomposition

Tb3NdIn4 Tb3TmIn4 NdTmIn2

Computed at

2024-12-05 08:36:38

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: agm017966569).

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 agm017966569
data_agm017966569
_cell_length_a     5.34199
_cell_length_b     5.34199
_cell_length_c     7.59674
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.78666
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.74164 1.00000
  In2 In 0.50000 0.00000 0.25836 1.00000
  In3 In 0.00000 0.50000 0.25836 1.00000
  In4 In 0.00000 0.50000 0.74164 1.00000
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