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Tb2PI2

Alexandria ALEX

Alex-ID: agm003402452 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Tb2PI2
Alex-ID
agm003402452
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
316.98
ų
Cell a
3.9783
Å
Cell b
7.5143
Å
Cell c
10.9955
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PI2
Tb
4.00 · 40.0%
P
2.00 · 20.0%
I
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3745
eV/atom
Formation energy
-1.1595
eV/atom
Corrected total energy
-47.1447
eV
Raw total energy
-47.1447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0523
eV
DOS at Fermi level
2.8626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_176_spg36

Decomposition

Tb2PI2

Computed at

2022-02-11 18:13:36.495993

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: agm003402452).

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 agm003402452
data_agm003402452
_cell_length_a     3.97832
_cell_length_b     7.51433
_cell_length_c     10.99553
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.35005
_cell_volume       316.97845
_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 0.21926 0.43851 0.09460 1.00000
  Tb2 Tb 0.01369 0.02739 0.91426 1.00000
  Tb3 Tb 0.78074 0.56149 0.59460 1.00000
  Tb4 Tb 0.98631 0.97261 0.41426 1.00000
  P1 P 0.62253 0.24507 0.98945 1.00000
  P2 P 0.37747 0.75493 0.48945 1.00000
  I1 I 0.89134 0.78269 0.15293 1.00000
  I2 I 0.34397 0.68794 0.83406 1.00000
  I3 I 0.10866 0.21731 0.65293 1.00000
  I4 I 0.65603 0.31206 0.33406 1.00000
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