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TbPr2NdIn2

Alexandria ALEX

Alex-ID: agm048437512 · Space group: Pmc2_1 (#26)

Basic Information

Formula
TbPr2NdIn2
Alex-ID
agm048437512
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
373.42
ų
Cell a
5.3253
Å
Cell b
6.8911
Å
Cell c
10.1757
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr2NdIn2
Tb
2.00 · 16.7%
Pr
4.00 · 33.3%
Nd
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.3335
eV/atom
Corrected total energy
-53.0263
eV
Raw total energy
-53.0262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
13.2591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_280_spg26

Decomposition

Pr5NdIn2 TbPr4In3 Tb2In PrNd5In2

Computed at

2024-12-03 08:14:51

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: agm048437512).

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 agm048437512
data_agm048437512
_cell_length_a     5.32527
_cell_length_b     6.89111
_cell_length_c     10.17575
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.41949
_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 0.19384 0.81948 1.00000
  Tb2 Tb 0.50000 0.69384 0.18052 1.00000
  Pr1 Pr 0.50000 0.04518 0.45755 1.00000
  Pr2 Pr 0.00000 0.32089 0.32036 1.00000
  Pr3 Pr 0.50000 0.54518 0.54245 1.00000
  Pr4 Pr 0.00000 0.82089 0.67964 1.00000
  Nd1 Nd 0.00000 0.96821 0.04037 1.00000
  Nd2 Nd 0.00000 0.46821 0.95963 1.00000
  In1 In 0.00000 0.29477 0.64834 1.00000
  In2 In 0.50000 0.22186 0.13548 1.00000
  In3 In 0.00000 0.79477 0.35166 1.00000
  In4 In 0.50000 0.72186 0.86452 1.00000
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