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Tb3ZrInFe

Alexandria ALEX

Alex-ID: agm023918906 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tb3ZrInFe
Alex-ID
agm023918906
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
301.61
ų
Cell a
8.7525
Å
Cell b
8.7525
Å
Cell c
8.7525
Å
α angle
141.52
°
β angle
133.00
°
γ angle
62.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ZrInFe
Tb
6.00 · 50.0%
Zr
2.00 · 16.7%
In
2.00 · 16.7%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.2418
eV/atom
Corrected total energy
-70.2567
eV
Raw total energy
-70.2567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
9.1450
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD3_309_spg2

Decomposition

Zr3Fe Tb3In ZrFe2

Computed at

2024-12-10 18:09:11

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: agm023918906).

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 agm023918906
data_agm023918906
_cell_length_a     8.75246
_cell_length_b     8.75246
_cell_length_c     8.75246
_cell_angle_alpha  141.51760
_cell_angle_beta   132.99957
_cell_angle_gamma  62.30323
_cell_volume       301.60792
_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 0.82165 0.32165 0.50000 1.00000
  Tb2 Tb 0.36409 0.11488 0.24921 1.00000
  Tb3 Tb 0.86567 0.11488 0.75079 1.00000
  Tb4 Tb 0.13433 0.88512 0.24921 1.00000
  Tb5 Tb 0.63591 0.88512 0.75079 1.00000
  Tb6 Tb 0.17835 0.67835 0.50000 1.00000
  Zr1 Zr 0.28386 0.50000 0.78386 1.00000
  Zr2 Zr 0.71614 0.50000 0.21614 1.00000
  In1 In 0.30925 0.30925 0.00000 1.00000
  In2 In 0.69075 0.69075 0.00000 1.00000
  Fe1 Fe 0.00000 0.24735 0.24735 1.00000
  Fe2 Fe 0.00000 0.75265 0.75265 1.00000
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