Ti8Cr3(B4Ru9)2
Alexandria ALEXAlex-ID: agm005289593 · Space group: Cmmm (#65)
Basic Information
Formula
Ti8Cr3(B4Ru9)2
Alex-ID
agm005289593
Elements
4
Sites
74
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
922.37
ų
Cell a
17.6152
Å
Cell b
17.6152
Å
Cell c
2.9726
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.19
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ti8Cr3(B4Ru9)2
Ti
16.00 · 21.6%
Cr
6.00 · 8.1%
B
16.00 · 21.6%
Ru
36.00 · 48.6%
Energy & Stability
Energy above hull
0.0034
eV/atom
Formation energy
-0.5256
eV/atom
Corrected total energy
-663.7219
eV
Raw total energy
-663.7219
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
33.3625
Total magnetisation
2.9211
μB
Additional Information
Prototype ID
A3B8C8D18_0_spg127
Decomposition
CrB TiB2 Ru TiRu
Computed at
2023-04-28 00:57:27.318982
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: agm005289593).
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 agm005289593
data_agm005289593
_cell_length_a 17.61520
_cell_length_b 17.61520
_cell_length_c 2.97256
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.19207
_cell_volume 922.36504
_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
Ti1 Ti 0.69812 0.30188 0.00000 1.00000
Ti2 Ti 0.30188 0.69812 0.00000 1.00000
Ti3 Ti 0.19785 0.19785 0.00000 1.00000
Ti4 Ti 0.80215 0.80215 0.00000 1.00000
Ti5 Ti 0.46539 0.18635 0.00000 1.00000
Ti6 Ti 0.53461 0.81365 0.00000 1.00000
Ti7 Ti 0.96416 0.31278 0.00000 1.00000
Ti8 Ti 0.03584 0.68722 0.00000 1.00000
Ti9 Ti 0.68722 0.03584 0.00000 1.00000
Ti10 Ti 0.31278 0.96416 0.00000 1.00000
Ti11 Ti 0.81365 0.53461 0.00000 1.00000
Ti12 Ti 0.18635 0.46539 0.00000 1.00000
Ti13 Ti 0.82836 0.17164 0.00000 1.00000
Ti14 Ti 0.17164 0.82836 0.00000 1.00000
Ti15 Ti 0.50000 0.00000 0.00000 1.00000
Ti16 Ti 0.00000 0.50000 0.00000 1.00000
Cr1 Cr 0.45367 0.45367 0.00000 1.00000
Cr2 Cr 0.54633 0.54633 0.00000 1.00000
Cr3 Cr 0.95373 0.04627 0.00000 1.00000
Cr4 Cr 0.04627 0.95373 0.00000 1.00000
Cr5 Cr 0.32726 0.32726 0.00000 1.00000
Cr6 Cr 0.67274 0.67274 0.00000 1.00000
B1 B 0.53612 0.33563 0.00000 1.00000
B2 B 0.46388 0.66437 0.00000 1.00000
B3 B 0.03680 0.16481 0.00000 1.00000
B4 B 0.96320 0.83519 0.00000 1.00000
B5 B 0.83519 0.96320 0.00000 1.00000
B6 B 0.16481 0.03680 0.00000 1.00000
B7 B 0.66437 0.46388 0.00000 1.00000
B8 B 0.33563 0.53612 0.00000 1.00000
B9 B 0.62113 0.17063 0.00000 1.00000
B10 B 0.37887 0.82937 0.00000 1.00000
B11 B 0.12064 0.33004 0.00000 1.00000
B12 B 0.87936 0.66996 0.00000 1.00000
B13 B 0.66996 0.87936 0.00000 1.00000
B14 B 0.33004 0.12064 0.00000 1.00000
B15 B 0.82937 0.37887 0.00000 1.00000
B16 B 0.17063 0.62113 0.00000 1.00000
Ru1 Ru 0.44629 0.33209 0.50000 1.00000
Ru2 Ru 0.55371 0.66791 0.50000 1.00000
Ru3 Ru 0.94896 0.16907 0.50000 1.00000
Ru4 Ru 0.05104 0.83093 0.50000 1.00000
Ru5 Ru 0.83093 0.05104 0.50000 1.00000
Ru6 Ru 0.16907 0.94896 0.50000 1.00000
Ru7 Ru 0.66791 0.55371 0.50000 1.00000
Ru8 Ru 0.33209 0.44629 0.50000 1.00000
Ru9 Ru 0.56887 0.09851 0.50000 1.00000
Ru10 Ru 0.43113 0.90149 0.50000 1.00000
Ru11 Ru 0.06992 0.40144 0.50000 1.00000
Ru12 Ru 0.93008 0.59856 0.50000 1.00000
Ru13 Ru 0.59856 0.93008 0.50000 1.00000
Ru14 Ru 0.40144 0.06992 0.50000 1.00000
Ru15 Ru 0.90149 0.43113 0.50000 1.00000
Ru16 Ru 0.09851 0.56887 0.50000 1.00000
Ru17 Ru 0.57972 0.25552 0.50000 1.00000
Ru18 Ru 0.42028 0.74448 0.50000 1.00000
Ru19 Ru 0.08277 0.24553 0.50000 1.00000
Ru20 Ru 0.91723 0.75447 0.50000 1.00000
Ru21 Ru 0.75447 0.91723 0.50000 1.00000
Ru22 Ru 0.24553 0.08277 0.50000 1.00000
Ru23 Ru 0.74448 0.42028 0.50000 1.00000
Ru24 Ru 0.25552 0.57972 0.50000 1.00000
Ru25 Ru 0.71046 0.16786 0.50000 1.00000
Ru26 Ru 0.28954 0.83214 0.50000 1.00000
Ru27 Ru 0.21365 0.33321 0.50000 1.00000
Ru28 Ru 0.78635 0.66679 0.50000 1.00000
Ru29 Ru 0.66679 0.78635 0.50000 1.00000
Ru30 Ru 0.33321 0.21365 0.50000 1.00000
Ru31 Ru 0.83214 0.28954 0.50000 1.00000
Ru32 Ru 0.16786 0.71046 0.50000 1.00000
Ru33 Ru 0.58126 0.41874 0.50000 1.00000
Ru34 Ru 0.41874 0.58126 0.50000 1.00000
Ru35 Ru 0.08245 0.08245 0.50000 1.00000
Ru36 Ru 0.91755 0.91755 0.50000 1.00000
