Navigation

HEAS Data Platform · Materials Science Database

TmZr2Ir3

Alexandria ALEX

Alex-ID: agm034982190 · Space group: Cmmm (#65)

Basic Information

Formula
TmZr2Ir3
Alex-ID
agm034982190
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
111.55
ų
Cell a
7.7035
Å
Cell b
7.7035
Å
Cell c
3.1757
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZr2Ir3
Tm
1.00 · 16.7%
Zr
2.00 · 33.3%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.8500
eV/atom
Corrected total energy
-53.2507
eV
Raw total energy
-53.2507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0567
eV
DOS at Fermi level
2.4080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Tm5ZrIr6 ZrIr

Computed at

2025-04-13 18:15:52

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: agm034982190).

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 agm034982190
data_agm034982190
_cell_length_a     7.70348
_cell_length_b     7.70348
_cell_length_c     3.17566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.70849
_cell_volume       111.54528
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.66382 0.33618 0.50000 1.00000
  Zr2 Zr 0.33618 0.66382 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.17859 0.82141 0.00000 1.00000
  Ir3 Ir 0.82141 0.17859 0.00000 1.00000
Get direct link