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TbMg(ZrIr)2

Alexandria ALEX

Alex-ID: agm053108331 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
TbMg(ZrIr)2
Alex-ID
agm053108331
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
124.04
ų
Cell a
4.7071
Å
Cell b
4.7071
Å
Cell c
6.4644
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMg(ZrIr)2
Tb
1.00 · 16.7%
Mg
1.00 · 16.7%
Zr
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.6381
eV/atom
Corrected total energy
-44.8738
eV
Raw total energy
-44.8738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

TbMgIr Zr2Ir

Computed at

2025-04-15 19:46:43

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: agm053108331).

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 agm053108331
data_agm053108331
_cell_length_a     4.70706
_cell_length_b     4.70706
_cell_length_c     6.46445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       124.03965
_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
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.33333 0.66667 0.67361 1.00000
  Zr2 Zr 0.66667 0.33333 0.32639 1.00000
  Ir1 Ir 0.33333 0.66667 0.25528 1.00000
  Ir2 Ir 0.66667 0.33333 0.74472 1.00000
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