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Ca2ThMoN4

Alexandria ALEX

Alex-ID: agm004782995 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2ThMoN4
Alex-ID
agm004782995
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
246.09
ų
Cell a
3.4518
Å
Cell b
6.1452
Å
Cell c
12.0880
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ThMoN4
Ca
4.00 · 25.0%
Th
2.00 · 12.5%
Mo
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3189
eV/atom
Formation energy
-1.0265
eV/atom
Corrected total energy
-124.5591
eV
Raw total energy
-124.5591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
6.2066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

CaThN2 Th3MoN6 Ca3MoN4 Mo

Computed at

2023-01-27 20:49:49.186025

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: agm004782995).

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 agm004782995
data_agm004782995
_cell_length_a     3.45184
_cell_length_b     6.14515
_cell_length_c     12.08802
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.31145
_cell_volume       246.09125
_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 0.37332 0.74664 0.53580 1.00000
  Ca2 Ca 0.62668 0.25336 0.03580 1.00000
  Ca3 Ca 0.62668 0.25336 0.46420 1.00000
  Ca4 Ca 0.37332 0.74664 0.96420 1.00000
  Th1 Th 0.09144 0.18287 0.75000 1.00000
  Th2 Th 0.90856 0.81713 0.25000 1.00000
  Mo1 Mo 0.82989 0.65978 0.75000 1.00000
  Mo2 Mo 0.17011 0.34022 0.25000 1.00000
  N1 N 0.27428 0.54855 0.13443 1.00000
  N2 N 0.72572 0.45145 0.63443 1.00000
  N3 N 0.72572 0.45145 0.86557 1.00000
  N4 N 0.27428 0.54855 0.36557 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.43341 0.86681 0.75000 1.00000
  N8 N 0.56659 0.13319 0.25000 1.00000
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