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CsNd2(TcN3)2

Alexandria ALEX

Alex-ID: agm004576522 · Space group: P-1 (#2)

Basic Information

Formula
CsNd2(TcN3)2
Alex-ID
agm004576522
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
237.51
ų
Cell a
6.8501
Å
Cell b
6.5361
Å
Cell c
7.0216
Å
α angle
115.42
°
β angle
85.74
°
γ angle
62.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNd2(TcN3)2
Cs
1.00 · 9.1%
Nd
2.00 · 18.2%
Tc
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2081
eV/atom
Formation energy
-0.6480
eV/atom
Corrected total energy
-85.9765
eV
Raw total energy
-85.9765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_23_spg12

Decomposition

CsN2 NdTcN2

Computed at

2022-06-24 10:20:30.096443

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: agm004576522).

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 agm004576522
data_agm004576522
_cell_length_a     6.85010
_cell_length_b     6.53606
_cell_length_c     7.02160
_cell_angle_alpha  115.41534
_cell_angle_beta   85.74256
_cell_angle_gamma  62.70328
_cell_volume       237.50695
_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
  Cs1 Cs 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.82417 0.35356 0.78833 1.00000
  Nd2 Nd 0.17583 0.64644 0.21167 1.00000
  Tc1 Tc 0.14143 0.76906 0.81705 1.00000
  Tc2 Tc 0.85857 0.23094 0.18295 1.00000
  N1 N 0.40857 0.65088 0.87537 1.00000
  N2 N 0.97629 0.42292 0.17841 1.00000
  N3 N 0.12650 0.85122 0.59812 1.00000
  N4 N 0.02371 0.57708 0.82159 1.00000
  N5 N 0.87350 0.14878 0.40188 1.00000
  N6 N 0.59143 0.34912 0.12463 1.00000
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