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Th2(FeNi)5

Alexandria ALEX

Alex-ID: agm005277553 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Th2(FeNi)5
Alex-ID
agm005277553
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
174.97
ų
Cell a
4.0011
Å
Cell b
5.0578
Å
Cell c
8.6464
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2(FeNi)5
Th
2.00 · 16.7%
Fe
5.00 · 41.7%
Ni
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-0.1847
eV/atom
Corrected total energy
-88.2940
eV
Raw total energy
-88.2940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.2111
Total magnetisation
13.0014
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

Th2Ni7 Th3Ni5 Fe

Computed at

2023-04-21 13:55:38.192731

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: agm005277553).

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 agm005277553
data_agm005277553
_cell_length_a     4.00106
_cell_length_b     5.05776
_cell_length_c     8.64637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.97146
_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
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.34055 1.00000
  Fe2 Fe 0.00000 0.00000 0.83352 1.00000
  Fe3 Fe 0.00000 0.00000 0.16648 1.00000
  Fe4 Fe 0.00000 0.50000 0.65945 1.00000
  Fe5 Fe 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.75125 0.24953 1.00000
  Ni3 Ni 0.50000 0.24875 0.75047 1.00000
  Ni4 Ni 0.50000 0.24875 0.24953 1.00000
  Ni5 Ni 0.50000 0.75125 0.75047 1.00000
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