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Tb2PrTmIn2

Alexandria ALEX

Alex-ID: agm047853426 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
Tb2PrTmIn2
Alex-ID
agm047853426
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
351.87
ų
Cell a
5.2242
Å
Cell b
6.7651
Å
Cell c
9.9559
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrTmIn2
Tb
4.00 · 33.3%
Pr
2.00 · 16.7%
Tm
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.3373
eV/atom
Corrected total energy
-52.1659
eV
Raw total energy
-52.1659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
11.9002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_30_spg26

Decomposition

TbTmIn Tb2In Pr3In TbPr4In3

Computed at

2024-10-16 05:01:39.920795

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: agm047853426).

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 agm047853426
data_agm047853426
_cell_length_a     5.22419
_cell_length_b     6.76513
_cell_length_c     9.95594
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.86657
_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 0.00000 0.04210 0.03263 1.00000
  Tb2 Tb 0.50000 0.31528 0.18271 1.00000
  Tb3 Tb 0.00000 0.54210 0.96737 1.00000
  Tb4 Tb 0.50000 0.81528 0.81729 1.00000
  Pr1 Pr 0.00000 0.19870 0.67405 1.00000
  Pr2 Pr 0.00000 0.69870 0.32595 1.00000
  Tm1 Tm 0.50000 0.97772 0.46330 1.00000
  Tm2 Tm 0.50000 0.47772 0.53670 1.00000
  In1 In 0.50000 0.29853 0.86222 1.00000
  In2 In 0.00000 0.21327 0.34961 1.00000
  In3 In 0.50000 0.79853 0.13778 1.00000
  In4 In 0.00000 0.71327 0.65039 1.00000
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