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Tb(CeIr)4

Alexandria ALEX

Alex-ID: agm003594064 · Space group: P4_2/n (#86)

Alexandria Database API

Basic Information

Formula
Tb(CeIr)4
Alex-ID
agm003594064
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
455.30
ų
Cell a
5.6653
Å
Cell b
8.9648
Å
Cell c
8.9648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(CeIr)4
Tb
2.00 · 11.1%
Ce
8.00 · 44.4%
Ir
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-0.6691
eV/atom
Corrected total energy
-139.6681
eV
Raw total energy
-139.6681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
27.4797
Total magnetisation
1.1301
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Ce5Ir3 Tb5Ir3 CeIr

Computed at

2022-04-04 16:44:58.633690

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: agm003594064).

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 agm003594064
data_agm003594064
_cell_length_a     5.66529
_cell_length_b     8.96475
_cell_length_c     8.96475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       455.30135
_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
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.44102 0.31405 0.90583 1.00000
  Ce2 Ce 0.94102 0.59417 0.81405 1.00000
  Ce3 Ce 0.44102 0.68595 0.09417 1.00000
  Ce4 Ce 0.05898 0.18595 0.59417 1.00000
  Ce5 Ce 0.55898 0.90583 0.68595 1.00000
  Ce6 Ce 0.05898 0.81405 0.40583 1.00000
  Ce7 Ce 0.94102 0.40583 0.18595 1.00000
  Ce8 Ce 0.55898 0.09417 0.31405 1.00000
  Ir1 Ir 0.56186 0.79313 0.38003 1.00000
  Ir2 Ir 0.56186 0.20687 0.61997 1.00000
  Ir3 Ir 0.06186 0.88003 0.70687 1.00000
  Ir4 Ir 0.93814 0.29313 0.88003 1.00000
  Ir5 Ir 0.93814 0.70687 0.11997 1.00000
  Ir6 Ir 0.43814 0.38003 0.20687 1.00000
  Ir7 Ir 0.43814 0.61997 0.79313 1.00000
  Ir8 Ir 0.06186 0.11997 0.29313 1.00000
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