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ReTcNi4

Alexandria ALEX

Alex-ID: agm005755285 · Space group: Immm (#71)

Basic Information

Formula
ReTcNi4
Alex-ID
agm005755285
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
144.16
ų
Cell a
4.7785
Å
Cell b
4.7785
Å
Cell c
8.1300
Å
α angle
64.91
°
β angle
115.09
°
γ angle
116.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReTcNi4
Re
2.00 · 16.7%
Tc
2.00 · 16.7%
Ni
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-0.0332
eV/atom
Corrected total energy
-92.2980
eV
Raw total energy
-92.2980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
6.8920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1153_spg71

Decomposition

Tc3Ni Re3Ni ReNi4

Computed at

2023-07-30 21:46:42.869032

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: agm005755285).

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 agm005755285
data_agm005755285
_cell_length_a     4.77853
_cell_length_b     4.77853
_cell_length_c     8.12999
_cell_angle_alpha  64.90858
_cell_angle_beta   115.09159
_cell_angle_gamma  116.34403
_cell_volume       144.15987
_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
  Re1 Re 0.99998 0.99998 0.25000 1.00000
  Re2 Re 0.00002 0.00002 0.75000 1.00000
  Tc1 Tc 0.49998 0.49998 0.25000 1.00000
  Tc2 Tc 0.50002 0.50002 0.75000 1.00000
  Ni1 Ni 0.08279 0.41619 0.91654 1.00000
  Ni2 Ni 0.91721 0.58381 0.08346 1.00000
  Ni3 Ni 0.41619 0.08279 0.58346 1.00000
  Ni4 Ni 0.58381 0.91721 0.41654 1.00000
  Ni5 Ni 0.91727 0.58365 0.58357 1.00000
  Ni6 Ni 0.41635 0.08273 0.08357 1.00000
  Ni7 Ni 0.58365 0.91727 0.91643 1.00000
  Ni8 Ni 0.08273 0.41635 0.41643 1.00000
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