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Tm3IrO7

Alexandria ALEX

Alex-ID: agm012768804 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tm3IrO7
Alex-ID
agm012768804
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
276.58
ų
Cell a
6.3306
Å
Cell b
6.3306
Å
Cell c
7.3201
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3IrO7
Tm
6.00 · 27.3%
Ir
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-3.1513
eV/atom
Corrected total energy
-183.2940
eV
Raw total energy
-173.4620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
9.0871
Total magnetisation
3.8158
μB

Additional Information

Prototype ID

AB3C7_452_spg8

Decomposition

Tm6IrO12 IrO2

Computed at

2025-01-03 06:05:42

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: agm012768804).

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 agm012768804
data_agm012768804
_cell_length_a     6.33058
_cell_length_b     6.33058
_cell_length_c     7.32014
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.47162
_cell_volume       276.58495
_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 0.51404 0.06038 0.75000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.93962 0.48596 0.25000 1.00000
  Tm5 Tm 0.06038 0.51404 0.75000 1.00000
  Tm6 Tm 0.48596 0.93962 0.25000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  O1 O 0.84679 0.11579 0.25000 1.00000
  O2 O 0.88421 0.15321 0.75000 1.00000
  O3 O 0.43410 0.17449 0.46459 1.00000
  O4 O 0.43410 0.17449 0.03541 1.00000
  O5 O 0.82551 0.56590 0.96459 1.00000
  O6 O 0.82551 0.56590 0.53541 1.00000
  O7 O 0.40457 0.40457 0.75000 1.00000
  O8 O 0.59543 0.59543 0.25000 1.00000
  O9 O 0.17449 0.43410 0.03541 1.00000
  O10 O 0.17449 0.43410 0.46459 1.00000
  O11 O 0.56590 0.82551 0.96459 1.00000
  O12 O 0.56590 0.82551 0.53541 1.00000
  O13 O 0.11579 0.84679 0.25000 1.00000
  O14 O 0.15321 0.88421 0.75000 1.00000
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