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TbUP2Ir5

Alexandria ALEX

Alex-ID: agm005172243 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbUP2Ir5
Alex-ID
agm005172243
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
178.36
ų
Cell a
4.0155
Å
Cell b
4.0155
Å
Cell c
11.0615
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbUP2Ir5
Tb
1.00 · 11.1%
U
1.00 · 11.1%
P
2.00 · 22.2%
Ir
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3678
eV/atom
Formation energy
-0.4750
eV/atom
Corrected total energy
-75.3198
eV
Raw total energy
-75.3198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6447
Total magnetisation
2.4875
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

UPIr Tb14(P8Ir11)3 UIr3 P2Ir

Computed at

2023-01-17 21:18:25.321405

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: agm005172243).

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 agm005172243
data_agm005172243
_cell_length_a     4.01551
_cell_length_b     4.01551
_cell_length_c     11.06145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.35833
_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 0.00000 0.00000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.29219 1.00000
  P2 P 0.50000 0.50000 0.70781 1.00000
  Ir1 Ir 0.00000 0.50000 0.19777 1.00000
  Ir2 Ir 0.50000 0.00000 0.19777 1.00000
  Ir3 Ir 0.00000 0.50000 0.80223 1.00000
  Ir4 Ir 0.50000 0.00000 0.80223 1.00000
  Ir5 Ir 0.50000 0.50000 0.50000 1.00000
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