TcIr2(OF2)3
Alexandria ALEXAlex-ID: agm071088534 · Space group: P4_332 (#212)
Basic Information
Formula
TcIr2(OF2)3
Alex-ID
agm071088534
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
666.31
ų
Cell a
8.7342
Å
Cell b
8.7342
Å
Cell c
8.7342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TcIr2(OF2)3
Tc
4.00 · 8.3%
Ir
8.00 · 16.7%
O
12.00 · 25.0%
F
24.00 · 50.0%
Energy & Stability
Energy above hull
0.1812
eV/atom
Formation energy
-1.6560
eV/atom
Corrected total energy
-285.4330
eV
Raw total energy
-277.0055
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5831
Total magnetisation
20.1499
μB
Additional Information
Prototype ID
AB2C3D6_643_spg212
Decomposition
TcOF4 IrF4 IrO2 Ir
Computed at
2024-08-07 04:39:00.196096
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: agm071088534).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071088534
data_agm071088534
_cell_length_a 8.73423
_cell_length_b 8.73423
_cell_length_c 8.73423
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 666.30601
_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
Tc1 Tc 0.12500 0.12500 0.12500 1.00000
Tc2 Tc 0.37500 0.87500 0.62500 1.00000
Tc3 Tc 0.87500 0.62500 0.37500 1.00000
Tc4 Tc 0.62500 0.37500 0.87500 1.00000
Ir1 Ir 0.46538 0.46538 0.46538 1.00000
Ir2 Ir 0.03462 0.53462 0.96538 1.00000
Ir3 Ir 0.53462 0.96538 0.03462 1.00000
Ir4 Ir 0.96538 0.03462 0.53462 1.00000
Ir5 Ir 0.71538 0.21538 0.28462 1.00000
Ir6 Ir 0.78462 0.78462 0.78462 1.00000
Ir7 Ir 0.21538 0.28462 0.71538 1.00000
Ir8 Ir 0.28462 0.71538 0.21538 1.00000
O1 O 0.12500 0.47454 0.77546 1.00000
O2 O 0.37500 0.52546 0.27546 1.00000
O3 O 0.87500 0.97454 0.72454 1.00000
O4 O 0.62500 0.02546 0.22454 1.00000
O5 O 0.77546 0.12500 0.47454 1.00000
O6 O 0.27546 0.37500 0.52546 1.00000
O7 O 0.72454 0.87500 0.97454 1.00000
O8 O 0.22454 0.62500 0.02546 1.00000
O9 O 0.47454 0.77546 0.12500 1.00000
O10 O 0.52546 0.27546 0.37500 1.00000
O11 O 0.97454 0.72454 0.87500 1.00000
O12 O 0.02546 0.22454 0.62500 1.00000
F1 F 0.13670 0.13710 0.89826 1.00000
F2 F 0.36330 0.86290 0.39826 1.00000
F3 F 0.86330 0.63710 0.60174 1.00000
F4 F 0.63670 0.36290 0.10174 1.00000
F5 F 0.89826 0.13670 0.13710 1.00000
F6 F 0.39826 0.36330 0.86290 1.00000
F7 F 0.60174 0.86330 0.63710 1.00000
F8 F 0.10174 0.63670 0.36290 1.00000
F9 F 0.13710 0.89826 0.13670 1.00000
F10 F 0.86290 0.39826 0.36330 1.00000
F11 F 0.63710 0.60174 0.86330 1.00000
F12 F 0.36290 0.10174 0.63670 1.00000
F13 F 0.38710 0.88670 0.85174 1.00000
F14 F 0.11290 0.11330 0.35174 1.00000
F15 F 0.88710 0.61330 0.14826 1.00000
F16 F 0.61290 0.38670 0.64826 1.00000
F17 F 0.38670 0.64826 0.61290 1.00000
F18 F 0.61330 0.14826 0.88710 1.00000
F19 F 0.11330 0.35174 0.11290 1.00000
F20 F 0.88670 0.85174 0.38710 1.00000
F21 F 0.14826 0.88710 0.61330 1.00000
F22 F 0.64826 0.61290 0.38670 1.00000
F23 F 0.85174 0.38710 0.88670 1.00000
F24 F 0.35174 0.11290 0.11330 1.00000
