Navigation

HEAS Data Platform · Materials Science Database

Tb2P3Ir5

Alexandria ALEX

Alex-ID: agm029166330 · Space group: Ibam (#72)

Basic Information

Formula
Tb2P3Ir5
Alex-ID
agm029166330
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
337.15
ų
Cell a
8.3800
Å
Cell b
8.3800
Å
Cell c
8.3800
Å
α angle
140.36
°
β angle
112.23
°
γ angle
81.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2P3Ir5
Tb
4.00 · 20.0%
P
6.00 · 30.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.9194
eV/atom
Corrected total energy
-157.9867
eV
Raw total energy
-157.9867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
13.0465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_1_spg72

Decomposition

TbPIr2 Tb14(P8Ir11)3 TbPIr3

Computed at

2024-12-11 21:17:18

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: agm029166330).

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 agm029166330
data_agm029166330
_cell_length_a     8.37999
_cell_length_b     8.37999
_cell_length_c     8.37999
_cell_angle_alpha  140.36445
_cell_angle_beta   112.23381
_cell_angle_gamma  81.45972
_cell_volume       337.15114
_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 0.36013 0.62726 0.73287 1.00000
  Tb2 Tb 0.89438 0.12726 0.76713 1.00000
  Tb3 Tb 0.63987 0.37274 0.26713 1.00000
  Tb4 Tb 0.10562 0.87274 0.23287 1.00000
  P1 P 0.53043 0.88772 0.64271 1.00000
  P2 P 0.24502 0.38772 0.85729 1.00000
  P3 P 0.46957 0.11228 0.35729 1.00000
  P4 P 0.75498 0.61228 0.14271 1.00000
  P5 P 0.00000 0.75000 0.75000 1.00000
  P6 P 0.00000 0.25000 0.25000 1.00000
  Ir1 Ir 0.76505 0.87848 0.88658 1.00000
  Ir2 Ir 0.99190 0.37848 0.61342 1.00000
  Ir3 Ir 0.23495 0.12152 0.11342 1.00000
  Ir4 Ir 0.00810 0.62152 0.38658 1.00000
  Ir5 Ir 0.28330 0.03330 0.75000 1.00000
  Ir6 Ir 0.71670 0.96670 0.25000 1.00000
  Ir7 Ir 0.50000 0.25000 0.75000 1.00000
  Ir8 Ir 0.50000 0.75000 0.25000 1.00000
  Ir9 Ir 0.71670 0.46670 0.75000 1.00000
  Ir10 Ir 0.28330 0.53330 0.25000 1.00000
Get direct link