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Tb2NdHoIn4

Alexandria ALEX

Alex-ID: agm033831747 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb2NdHoIn4
Alex-ID
agm033831747
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
436.90
ų
Cell a
7.5813
Å
Cell b
7.5813
Å
Cell c
7.6014
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NdHoIn4
Tb
4.00 · 25.0%
Nd
2.00 · 12.5%
Ho
2.00 · 12.5%
In
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.4570
eV/atom
Corrected total energy
-66.6995
eV
Raw total energy
-66.6995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
9.7762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

NdHoIn2 Tb5HoIn6 TbNdIn2

Computed at

2025-01-22 16:45:03

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: agm033831747).

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 agm033831747
data_agm033831747
_cell_length_a     7.58131
_cell_length_b     7.58131
_cell_length_c     7.60141
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.90080
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  In1 In 0.75149 0.75149 0.75535 1.00000
  In2 In 0.75149 0.75149 0.24465 1.00000
  In3 In 0.24851 0.24851 0.75535 1.00000
  In4 In 0.24851 0.24851 0.24465 1.00000
  In5 In 0.24851 0.75149 0.75535 1.00000
  In6 In 0.75149 0.24851 0.75535 1.00000
  In7 In 0.24851 0.75149 0.24465 1.00000
  In8 In 0.75149 0.24851 0.24465 1.00000
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