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CaNbSiTePd

Alexandria ALEX

Alex-ID: agm002020581 · Space group: Cm (#8)

Basic Information

Formula
CaNbSiTePd
Alex-ID
agm002020581
Elements
5
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
120.52
ų
Cell a
4.3137
Å
Cell b
4.3488
Å
Cell c
7.5001
Å
α angle
77.30
°
β angle
77.52
°
γ angle
62.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNbSiTePd
Ca
1.00 · 20.0%
Nb
1.00 · 20.0%
Si
1.00 · 20.0%
Te
1.00 · 20.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.7158
eV/atom
Formation energy
-0.3609
eV/atom
Corrected total energy
-27.6338
eV
Raw total energy
-27.6338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_1600_spg160

Decomposition

NbSiPd CaTe

Computed at

2021-11-13 07:40:37.558338

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: agm002020581).

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 agm002020581
data_agm002020581
_cell_length_a     4.31371
_cell_length_b     4.34881
_cell_length_c     7.50013
_cell_angle_alpha  77.30487
_cell_angle_beta   77.51837
_cell_angle_gamma  62.34934
_cell_volume       120.51791
_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
  Ca1 Ca 0.45457 0.60129 0.89301 1.00000
  Nb1 Nb 0.87410 0.01749 0.53395 1.00000
  Si1 Si 0.18419 0.33199 0.63910 1.00000
  Te1 Te 0.05282 0.19107 0.16021 1.00000
  Pd1 Pd 0.55864 0.69682 0.42210 1.00000
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