Navigation

HEAS Data Platform · Materials Science Database

TbP(HIr)2

Alexandria ALEX

Alex-ID: agm006897403 · Space group: Cmcm (#63)

Basic Information

Formula
TbP(HIr)2
Alex-ID
agm006897403
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
157.43
ų
Cell a
5.7223
Å
Cell b
5.7223
Å
Cell c
5.6112
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbP(HIr)2
Tb
2.00 · 16.7%
P
2.00 · 16.7%
H
4.00 · 33.3%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1586
eV/atom
Formation energy
-0.6223
eV/atom
Corrected total energy
-75.9550
eV
Raw total energy
-75.9550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
5.4494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_319_spg11

Decomposition

Tb14(P8Ir11)3 TbPIr2 TbH6Ir TbPIr3

Computed at

2024-03-15 15:32:27.974918

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: agm006897403).

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 agm006897403
data_agm006897403
_cell_length_a     5.72232
_cell_length_b     5.72232
_cell_length_c     5.61122
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.03666
_cell_volume       157.43458
_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 0.74692 0.25308 0.75000 1.00000
  Tb2 Tb 0.25308 0.74692 0.25000 1.00000
  P1 P 0.62707 0.37293 0.25000 1.00000
  P2 P 0.37293 0.62707 0.75000 1.00000
  H1 H 0.07024 0.27426 0.25000 1.00000
  H2 H 0.72574 0.92976 0.25000 1.00000
  H3 H 0.92976 0.72574 0.75000 1.00000
  H4 H 0.27426 0.07024 0.75000 1.00000
  Ir1 Ir 0.23815 0.23815 0.00000 1.00000
  Ir2 Ir 0.23815 0.23815 0.50000 1.00000
  Ir3 Ir 0.76185 0.76185 0.50000 1.00000
  Ir4 Ir 0.76185 0.76185 0.00000 1.00000
Get direct link