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HEAS Data Platform · Materials Science Database

Ce3Ta5N12

Alexandria ALEX

Alex-ID: agm001257331 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Ce3Ta5N12
Alex-ID
agm001257331
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,111.55
ų
Cell a
11.3027
Å
Cell b
11.3027
Å
Cell c
11.3027
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ta5N12
Ce
12.00 · 15.0%
Ta
20.00 · 25.0%
N
48.00 · 60.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-1.4654
eV/atom
Corrected total energy
-807.2092
eV
Raw total energy
-807.2092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
42.5872
Total magnetisation
4.9337
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Ce(TaN2)2 Ta3N5 CeTaN3

Computed at

2021-07-04 21:28:34.336560

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: agm001257331).

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 agm001257331
data_agm001257331
_cell_length_a     11.30274
_cell_length_b     11.30274
_cell_length_c     11.30274
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1111.55160
_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
  Ce1 Ce 0.75000 0.37500 0.12500 1.00000
  Ce2 Ce 0.87500 0.75000 0.12500 1.00000
  Ce3 Ce 0.37500 0.75000 0.62500 1.00000
  Ce4 Ce 0.25000 0.12500 0.37500 1.00000
  Ce5 Ce 0.87500 0.12500 0.25000 1.00000
  Ce6 Ce 0.37500 0.62500 0.25000 1.00000
  Ce7 Ce 0.62500 0.37500 0.75000 1.00000
  Ce8 Ce 0.12500 0.87500 0.75000 1.00000
  Ce9 Ce 0.75000 0.87500 0.62500 1.00000
  Ce10 Ce 0.62500 0.25000 0.37500 1.00000
  Ce11 Ce 0.12500 0.25000 0.87500 1.00000
  Ce12 Ce 0.25000 0.62500 0.87500 1.00000
  Ta1 Ta 0.12500 0.37500 0.25000 1.00000
  Ta2 Ta 0.00000 0.50000 0.00000 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Ta4 Ta 0.37500 0.25000 0.12500 1.00000
  Ta5 Ta 0.50000 0.00000 0.50000 1.00000
  Ta6 Ta 0.50000 0.50000 0.00000 1.00000
  Ta7 Ta 0.12500 0.75000 0.37500 1.00000
  Ta8 Ta 0.75000 0.12500 0.87500 1.00000
  Ta9 Ta 0.75000 0.62500 0.37500 1.00000
  Ta10 Ta 0.37500 0.12500 0.75000 1.00000
  Ta11 Ta 0.62500 0.87500 0.25000 1.00000
  Ta12 Ta 0.50000 0.50000 0.50000 1.00000
  Ta13 Ta 0.50000 0.00000 0.00000 1.00000
  Ta14 Ta 0.00000 0.00000 0.50000 1.00000
  Ta15 Ta 0.25000 0.37500 0.62500 1.00000
  Ta16 Ta 0.25000 0.87500 0.12500 1.00000
  Ta17 Ta 0.00000 0.50000 0.50000 1.00000
  Ta18 Ta 0.87500 0.25000 0.62500 1.00000
  Ta19 Ta 0.62500 0.75000 0.87500 1.00000
  Ta20 Ta 0.87500 0.62500 0.75000 1.00000
  N1 N 0.70241 0.12206 0.02447 1.00000
  N2 N 0.32207 0.52447 0.40241 1.00000
  N3 N 0.97553 0.37794 0.29759 1.00000
  N4 N 0.52447 0.20241 0.12206 1.00000
  N5 N 0.58034 0.70241 0.67793 1.00000
  N6 N 0.97553 0.59759 0.17793 1.00000
  N7 N 0.32207 0.79759 0.41966 1.00000
  N8 N 0.09759 0.91966 0.12206 1.00000
  N9 N 0.59759 0.97553 0.67793 1.00000
  N10 N 0.70241 0.58034 0.17793 1.00000
  N11 N 0.79759 0.47553 0.37794 1.00000
  N12 N 0.82207 0.90241 0.02447 1.00000
  N13 N 0.12206 0.70241 0.52447 1.00000
  N14 N 0.37794 0.40241 0.08034 1.00000
  N15 N 0.08034 0.90241 0.37794 1.00000
  N16 N 0.41966 0.12206 0.59759 1.00000
  N17 N 0.08034 0.17793 0.20241 1.00000
  N18 N 0.47553 0.67793 0.09759 1.00000
  N19 N 0.82207 0.91966 0.29759 1.00000
  N20 N 0.12206 0.41966 0.09759 1.00000
  N21 N 0.37794 0.97553 0.79759 1.00000
  N22 N 0.59759 0.62206 0.41966 1.00000
  N23 N 0.90241 0.82207 0.52447 1.00000
  N24 N 0.79759 0.32207 0.91966 1.00000
  N25 N 0.40241 0.37794 0.58034 1.00000
  N26 N 0.09759 0.17793 0.47553 1.00000
  N27 N 0.20241 0.67793 0.08034 1.00000
  N28 N 0.17793 0.08034 0.70241 1.00000
  N29 N 0.62206 0.02447 0.20241 1.00000
  N30 N 0.87794 0.58034 0.90241 1.00000
  N31 N 0.52447 0.32207 0.90241 1.00000
  N32 N 0.58034 0.87794 0.40241 1.00000
  N33 N 0.91966 0.82207 0.79759 1.00000
  N34 N 0.91966 0.09759 0.62206 1.00000
  N35 N 0.87794 0.29759 0.47553 1.00000
  N36 N 0.17793 0.09759 0.97553 1.00000
  N37 N 0.62206 0.59759 0.91966 1.00000
  N38 N 0.40241 0.02447 0.32207 1.00000
  N39 N 0.29759 0.41966 0.82207 1.00000
  N40 N 0.20241 0.52447 0.62206 1.00000
  N41 N 0.90241 0.08034 0.87794 1.00000
  N42 N 0.67793 0.20241 0.58034 1.00000
  N43 N 0.47553 0.79759 0.87794 1.00000
  N44 N 0.02447 0.40241 0.82207 1.00000
  N45 N 0.41966 0.29759 0.32207 1.00000
  N46 N 0.02447 0.62206 0.70241 1.00000
  N47 N 0.67793 0.47553 0.59759 1.00000
  N48 N 0.29759 0.87794 0.97553 1.00000
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