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Zr6Tc5Rh

Alexandria ALEX

Alex-ID: agm006114724 · Space group: Immm (#71)

Basic Information

Formula
Zr6Tc5Rh
Alex-ID
agm006114724
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
214.42
ų
Cell a
4.6659
Å
Cell b
6.5727
Å
Cell c
8.0702
Å
α angle
114.03
°
β angle
106.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Tc5Rh
Rh
1.00 · 8.3%
Tc
5.00 · 41.7%
Zr
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.4663
eV/atom
Corrected total energy
-116.0659
eV
Raw total energy
-116.0659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
10.3737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Zr6Tc5Rh

Computed at

2023-09-13 09:55:15.486860

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: agm006114724).

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 agm006114724
data_agm006114724
_cell_length_a     4.66586
_cell_length_b     6.57270
_cell_length_c     8.07021
_cell_angle_alpha  114.03020
_cell_angle_beta   106.80267
_cell_angle_gamma  90.00038
_cell_volume       214.42086
_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
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.66564 0.16564 0.33127 1.00000
  Tc2 Tc 0.33381 0.33381 0.66762 1.00000
  Tc3 Tc 0.00000 0.50000 0.00000 1.00000
  Tc4 Tc 0.66619 0.66619 0.33238 1.00000
  Tc5 Tc 0.33436 0.83436 0.66873 1.00000
  Zr1 Zr 0.83240 0.58090 0.66479 1.00000
  Zr2 Zr 0.83239 0.08389 0.66479 1.00000
  Zr3 Zr 0.50001 0.74701 0.00000 1.00000
  Zr4 Zr 0.49999 0.25299 0.00000 1.00000
  Zr5 Zr 0.16761 0.91611 0.33521 1.00000
  Zr6 Zr 0.16760 0.41910 0.33521 1.00000
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