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CeTm(SiNi)4

Alexandria ALEX

Alex-ID: agm022024914 · Space group: P4mm (#99)

Basic Information

Formula
CeTm(SiNi)4
Alex-ID
agm022024914
Elements
4
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
150.01
ų
Cell a
3.9699
Å
Cell b
3.9699
Å
Cell c
9.5184
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.8270
eV/atom
Corrected total energy
-63.5026
eV
Raw total energy
-63.5026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4_102_spg6

Decomposition

Tm(SiNi)2 Ce(SiNi)2

Computed at

2025-01-01 06:56:49

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: agm022024914).

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 agm022024914
data_agm022024914
_cell_length_a     3.96990
_cell_length_b     3.96990
_cell_length_c     9.51836
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       150.01051
_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
  Ce1 Ce 0.50000 0.50000 0.74834 1.00000
  Tm1 Tm 0.00000 0.00000 0.24653 1.00000
  Si1 Si 0.50000 0.00000 0.49671 1.00000
  Si2 Si 0.00000 0.50000 0.49671 1.00000
  Si3 Si 0.00000 0.00000 0.87438 1.00000
  Si4 Si 0.50000 0.50000 0.13262 1.00000
  Ni1 Ni 0.00000 0.00000 0.62586 1.00000
  Ni2 Ni 0.50000 0.50000 0.37397 1.00000
  Ni3 Ni 0.50000 0.00000 0.00240 1.00000
  Ni4 Ni 0.00000 0.50000 0.00240 1.00000
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