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HfTi2B2Ru5

Alexandria ALEX

Alex-ID: agm040052017 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
HfTi2B2Ru5
Alex-ID
agm040052017
Elements
4
Sites
20
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
265.35
ų
Cell a
9.3330
Å
Cell b
9.3330
Å
Cell c
3.0465
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi2B2Ru5
Hf
2.00 · 10.0%
Ti
4.00 · 20.0%
B
4.00 · 20.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.6620
eV/atom
Corrected total energy
-184.1938
eV
Raw total energy
-184.1938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
13.3288
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D5_83_spg65

Decomposition

Hf2TiB2Ru5 TiRu Ru TiB2

Computed at

2024-08-25 11:15:31.875567

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: agm040052017).

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 agm040052017
data_agm040052017
_cell_length_a     9.33302
_cell_length_b     9.33302
_cell_length_c     3.04649
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.56069
_cell_volume       265.35261
_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
  Hf1 Hf 0.32350 0.67650 0.50000 1.00000
  Hf2 Hf 0.67650 0.32350 0.50000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Ti3 Ti 0.17457 0.17457 0.50000 1.00000
  Ti4 Ti 0.82543 0.82543 0.50000 1.00000
  B1 B 0.12248 0.87752 0.50000 1.00000
  B2 B 0.87752 0.12248 0.50000 1.00000
  B3 B 0.37503 0.37503 0.50000 1.00000
  B4 B 0.62497 0.62497 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.28334 0.93328 0.00000 1.00000
  Ru4 Ru 0.71666 0.06672 0.00000 1.00000
  Ru5 Ru 0.21319 0.42330 0.00000 1.00000
  Ru6 Ru 0.78681 0.57670 0.00000 1.00000
  Ru7 Ru 0.42330 0.21319 0.00000 1.00000
  Ru8 Ru 0.57670 0.78681 0.00000 1.00000
  Ru9 Ru 0.93328 0.28334 0.00000 1.00000
  Ru10 Ru 0.06672 0.71666 0.00000 1.00000
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