Navigation

HEAS Data Platform · Materials Science Database

Ca3Th2N4

Alexandria ALEX

Alex-ID: agm005690218 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Th2N4
Alex-ID
agm005690218
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.00
ų
Cell a
3.7071
Å
Cell b
6.3367
Å
Cell c
8.0248
Å
α angle
75.55
°
β angle
76.65
°
γ angle
72.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Th2N4
Ca
3.00 · 33.3%
Th
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
-1.2937
eV/atom
Corrected total energy
-64.3045
eV
Raw total energy
-64.3045
eV

Electronic Structure

Indirect band gap
0.1807
eV
Direct band gap
0.2551
eV
DOS at Fermi level
0.9055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

CaThN2 Ca

Computed at

2023-06-27 18:45:49.244684

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: agm005690218).

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 agm005690218
data_agm005690218
_cell_length_a     3.70708
_cell_length_b     6.33675
_cell_length_c     8.02481
_cell_angle_alpha  75.55187
_cell_angle_beta   76.64543
_cell_angle_gamma  72.99190
_cell_volume       172.00409
_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 0.00000 0.00000 1.00000
  Ca2 Ca 0.20664 0.40862 0.17811 1.00000
  Ca3 Ca 0.79336 0.59138 0.82189 1.00000
  Th1 Th 0.59730 0.18376 0.62163 1.00000
  Th2 Th 0.40270 0.81624 0.37837 1.00000
  N1 N 0.80579 0.06487 0.32355 1.00000
  N2 N 0.19421 0.93513 0.67645 1.00000
  N3 N 0.40824 0.29959 0.88393 1.00000
  N4 N 0.59176 0.70041 0.11607 1.00000
Get direct link