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Tm7(ZnIr)2

Alexandria ALEX

Alex-ID: agm003324367 · Space group: Cmmm (#65)

Basic Information

Formula
Tm7(ZnIr)2
Alex-ID
agm003324367
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
288.40
ų
Cell a
6.5840
Å
Cell b
6.9426
Å
Cell c
6.5840
Å
α angle
90.00
°
β angle
106.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm7(ZnIr)2
Tm
7.00 · 63.6%
Zn
2.00 · 18.2%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1885
eV/atom
Formation energy
-0.3919
eV/atom
Corrected total energy
-55.8894
eV
Raw total energy
-55.8894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

Tm5Ir2 TmZn

Computed at

2022-01-26 20:50:37.602819

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: agm003324367).

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 agm003324367
data_agm003324367
_cell_length_a     6.58402
_cell_length_b     6.94256
_cell_length_c     6.58402
_cell_angle_alpha  89.99721
_cell_angle_beta   106.60522
_cell_angle_gamma  90.00279
_cell_volume       288.40392
_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 0.00002 0.25833 0.49998 1.00000
  Tm2 Tm 0.49998 0.74167 0.00002 1.00000
  Tm3 Tm 0.99998 0.74167 0.50002 1.00000
  Tm4 Tm 0.50002 0.25833 0.99998 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Tm6 Tm 0.49998 0.74783 0.50002 1.00000
  Tm7 Tm 0.50002 0.25217 0.49998 1.00000
  Zn1 Zn 0.82912 0.50000 0.82912 1.00000
  Zn2 Zn 0.17088 0.50000 0.17088 1.00000
  Ir1 Ir 0.71198 0.99999 0.28802 1.00000
  Ir2 Ir 0.28802 0.00001 0.71198 1.00000
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