Navigation

HEAS Data Platform · Materials Science Database

Ca3Tm(NbN2)4

Alexandria ALEX

Alex-ID: agm045917153 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Tm(NbN2)4
Alex-ID
agm045917153
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
196.17
ų
Cell a
6.6413
Å
Cell b
6.6413
Å
Cell c
6.6413
Å
α angle
57.70
°
β angle
57.70
°
γ angle
57.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Tm(NbN2)4
Ca
3.00 · 18.8%
Tm
1.00 · 6.3%
Nb
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-1.3926
eV/atom
Corrected total energy
-136.6586
eV
Raw total energy
-136.6586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

CaNbN2 TmNbN2

Computed at

2024-10-15 06:09:54.073452

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: agm045917153).

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 agm045917153
data_agm045917153
_cell_length_a     6.64130
_cell_length_b     6.64130
_cell_length_c     6.64130
_cell_angle_alpha  57.69704
_cell_angle_beta   57.69704
_cell_angle_gamma  57.69704
_cell_volume       196.17065
_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 0.00000 0.50000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.50000 0.00000 0.50000 1.00000
  Nb4 Nb 0.00000 0.50000 0.50000 1.00000
  N1 N 0.73647 0.24422 0.24422 1.00000
  N2 N 0.24422 0.73647 0.24422 1.00000
  N3 N 0.26169 0.26169 0.26169 1.00000
  N4 N 0.24422 0.24422 0.73647 1.00000
  N5 N 0.75578 0.75578 0.26353 1.00000
  N6 N 0.73831 0.73831 0.73831 1.00000
  N7 N 0.75578 0.26353 0.75578 1.00000
  N8 N 0.26353 0.75578 0.75578 1.00000
Get direct link