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Tm8In2Ir3

Alexandria ALEX

Alex-ID: agm005643180 · Space group: Cmmm (#65)

Basic Information

Formula
Tm8In2Ir3
Alex-ID
agm005643180
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
342.27
ų
Cell a
4.8685
Å
Cell b
9.7504
Å
Cell c
8.7049
Å
α angle
124.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8In2Ir3
Tm
8.00 · 61.5%
In
2.00 · 15.4%
Ir
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1470
eV/atom
Formation energy
-0.5495
eV/atom
Corrected total energy
-75.0378
eV
Raw total energy
-75.0378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_378_spg65

Decomposition

Tm11In9Ir4 Tm4InIr Tm5Ir3

Computed at

2023-06-18 16:52:14.911833

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: agm005643180).

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 agm005643180
data_agm005643180
_cell_length_a     4.86848
_cell_length_b     9.75036
_cell_length_c     8.70487
_cell_angle_alpha  124.07554
_cell_angle_beta   90.00008
_cell_angle_gamma  90.00000
_cell_volume       342.26585
_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 0.61115 0.22225 1.00000
  Tm2 Tm 1.00000 0.38885 0.77775 1.00000
  Tm3 Tm 1.00000 0.11392 0.22791 1.00000
  Tm4 Tm 0.00000 0.88608 0.77209 1.00000
  Tm5 Tm 0.50000 0.64077 0.77548 1.00000
  Tm6 Tm 0.50000 0.13458 0.77522 1.00000
  Tm7 Tm 0.50000 0.86542 0.22478 1.00000
  Tm8 Tm 0.50000 0.35923 0.22452 1.00000
  In1 In 0.50000 0.25532 0.51019 1.00000
  In2 In 0.50000 0.74468 0.48981 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 1.00000 0.25229 0.99989 1.00000
  Ir3 Ir 0.00000 0.74771 0.00011 1.00000
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