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Tb4Nd2In3H2

Alexandria ALEX

Alex-ID: agm006259302 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb4Nd2In3H2
Alex-ID
agm006259302
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
287.47
ų
Cell a
12.7953
Å
Cell b
12.7953
Å
Cell c
12.7953
Å
α angle
158.25
°
β angle
158.25
°
γ angle
30.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Nd2In3H2
Tb
4.00 · 36.4%
Nd
2.00 · 18.2%
In
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1299
eV/atom
Formation energy
-0.3645
eV/atom
Corrected total energy
-46.8715
eV
Raw total energy
-46.8715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4701
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

Nd2In Tb2In Tb2InH2

Computed at

2024-07-09 14:47:59.527358

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: agm006259302).

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 agm006259302
data_agm006259302
_cell_length_a     12.79529
_cell_length_b     12.79529
_cell_length_c     12.79529
_cell_angle_alpha  158.24934
_cell_angle_beta   158.24934
_cell_angle_gamma  30.95066
_cell_volume       287.46894
_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 0.41735 0.91735 0.50000 1.00000
  Tb2 Tb 0.91735 0.41735 0.50000 1.00000
  Tb3 Tb 0.08265 0.58265 0.50000 1.00000
  Tb4 Tb 0.58265 0.08265 0.50000 1.00000
  Nd1 Nd 0.30329 0.30329 0.00000 1.00000
  Nd2 Nd 0.69671 0.69671 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.16964 0.16964 0.00000 1.00000
  In3 In 0.83036 0.83036 0.00000 1.00000
  H1 H 0.40144 0.40144 0.00000 1.00000
  H2 H 0.59856 0.59856 0.00000 1.00000
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