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Tb3ZrIr4

Alexandria ALEX

Alex-ID: agm005994436 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Tb3ZrIr4
Alex-ID
agm005994436
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
158.82
ų
Cell a
3.2642
Å
Cell b
4.9141
Å
Cell c
9.9010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ZrIr4
Ir
4.00 · 50.0%
Tb
3.00 · 37.5%
Zr
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.7820
eV/atom
Corrected total energy
-64.1453
eV
Raw total energy
-64.1453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1150_spg47

Decomposition

Tb4Ir3 Tb2ZrIr3 TbIr2

Computed at

2023-10-09 11:03:20.847785

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: agm005994436).

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 agm005994436
data_agm005994436
_cell_length_a     3.26421
_cell_length_b     4.91406
_cell_length_c     9.90096
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.81634
_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
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.77110 1.00000
  Ir3 Ir 0.00000 0.00000 0.00000 1.00000
  Ir4 Ir 0.00000 0.50000 0.22890 1.00000
  Tb1 Tb 0.50000 0.00000 0.24954 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.00000 0.75046 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
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