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CaTa4Mo3N8

Alexandria ALEX

Alex-ID: agm045961735 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CaTa4Mo3N8
Alex-ID
agm045961735
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.70
ų
Cell a
6.2116
Å
Cell b
6.2116
Å
Cell c
6.2116
Å
α angle
61.37
°
β angle
61.37
°
γ angle
61.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTa4Mo3N8
Ca
1.00 · 6.3%
Ta
4.00 · 25.0%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2830
eV/atom
Formation energy
-0.8227
eV/atom
Corrected total energy
-158.6887
eV
Raw total energy
-158.6887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

CaTaMoN3 TaN MoN

Computed at

2024-10-15 06:16:36.689050

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: agm045961735).

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 agm045961735
data_agm045961735
_cell_length_a     6.21158
_cell_length_b     6.21158
_cell_length_c     6.21158
_cell_angle_alpha  61.37392
_cell_angle_beta   61.37392
_cell_angle_gamma  61.37392
_cell_volume       174.70025
_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 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  Ta3 Ta 0.50000 0.00000 0.50000 1.00000
  Ta4 Ta 0.00000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
  Mo3 Mo 0.00000 0.00000 0.50000 1.00000
  N1 N 0.74599 0.24144 0.24144 1.00000
  N2 N 0.24144 0.74599 0.24144 1.00000
  N3 N 0.25337 0.25337 0.25337 1.00000
  N4 N 0.24144 0.24144 0.74599 1.00000
  N5 N 0.75856 0.75856 0.25401 1.00000
  N6 N 0.74663 0.74663 0.74663 1.00000
  N7 N 0.75856 0.25401 0.75856 1.00000
  N8 N 0.25401 0.75856 0.75856 1.00000
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