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TmNp(SiNi)4

Alexandria ALEX

Alex-ID: agm021969979 · Space group: P4/mmm (#123)

Basic Information

Formula
TmNp(SiNi)4
Alex-ID
agm021969979
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
148.40
ų
Cell a
3.9273
Å
Cell b
3.9273
Å
Cell c
9.6215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNp(SiNi)4
Tm
1.00 · 10.0%
Np
1.00 · 10.0%
Si
4.00 · 40.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6979
eV/atom
Corrected total energy
-69.2088
eV
Raw total energy
-69.2088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
14.6675
Total magnetisation
3.9897
μB

Additional Information

Prototype ID

ABC4D4_3_spg123

Decomposition

Np(SiNi)2 Tm(SiNi)2

Computed at

2024-12-06 06:14:34

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: agm021969979).

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 agm021969979
data_agm021969979
_cell_length_a     3.92731
_cell_length_b     3.92731
_cell_length_c     9.62150
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.39978
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.12478 1.00000
  Si2 Si 0.50000 0.50000 0.62405 1.00000
  Si3 Si 0.50000 0.50000 0.37595 1.00000
  Si4 Si 0.00000 0.00000 0.87522 1.00000
  Ni1 Ni 0.50000 0.00000 0.25229 1.00000
  Ni2 Ni 0.00000 0.50000 0.74771 1.00000
  Ni3 Ni 0.00000 0.50000 0.25229 1.00000
  Ni4 Ni 0.50000 0.00000 0.74771 1.00000
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