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ReTcNi4

Alexandria ALEX

Alex-ID: agm005452998 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
ReTcNi4
Alex-ID
agm005452998
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
71.38
ų
Cell a
4.6561
Å
Cell b
4.6561
Å
Cell c
4.6561
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReTcNi4
Re
1.00 · 16.7%
Tc
1.00 · 16.7%
Ni
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
0.0366
eV/atom
Corrected total energy
-45.7301
eV
Raw total energy
-45.7301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9239
Total magnetisation
1.6462
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Tc3Ni Re3Ni ReNi4

Computed at

2023-03-21 15:49:01.876710

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: agm005452998).

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 agm005452998
data_agm005452998
_cell_length_a     4.65613
_cell_length_b     4.65613
_cell_length_c     4.65613
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       71.37752
_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 0.75000 0.75000 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.87488 0.37504 0.37504 1.00000
  Ni2 Ni 0.37504 0.37504 0.87488 1.00000
  Ni3 Ni 0.37504 0.87488 0.37504 1.00000
  Ni4 Ni 0.37504 0.37504 0.37504 1.00000
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