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Nd3Th(CoSi)4

Alexandria ALEX

Alex-ID: agm020744697 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Nd3Th(CoSi)4
Alex-ID
agm020744697
Elements
4
Sites
12
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
228.67
ų
Cell a
4.0484
Å
Cell b
4.0484
Å
Cell c
13.9519
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Th(CoSi)4
Nd
3.00 · 25.0%
Th
1.00 · 8.3%
Co
4.00 · 33.3%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.6745
eV/atom
Corrected total energy
-80.0206
eV
Raw total energy
-80.0206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.5723
Total magnetisation
2.0358
μB

Additional Information

Prototype ID

AB3C4D4_23_spg99

Decomposition

Th3Co3Si2 Th(CoSi)2 NdSi NdCoSi

Computed at

2024-12-12 02:49:37

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: agm020744697).

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 agm020744697
data_agm020744697
_cell_length_a     4.04845
_cell_length_b     4.04845
_cell_length_c     13.95186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.67027
_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
  Nd1 Nd 0.00000 0.00000 0.65528 1.00000
  Nd2 Nd 0.50000 0.50000 0.34053 1.00000
  Nd3 Nd 0.50000 0.50000 0.84453 1.00000
  Th1 Th 0.00000 0.00000 0.15662 1.00000
  Co1 Co 0.00000 0.50000 0.00406 1.00000
  Co2 Co 0.00000 0.50000 0.49839 1.00000
  Co3 Co 0.50000 0.00000 0.00406 1.00000
  Co4 Co 0.50000 0.00000 0.49839 1.00000
  Si1 Si 0.00000 0.00000 0.41274 1.00000
  Si2 Si 0.00000 0.00000 0.91567 1.00000
  Si3 Si 0.50000 0.50000 0.08731 1.00000
  Si4 Si 0.50000 0.50000 0.58271 1.00000
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