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CaTi2VN4

Alexandria ALEX

Alex-ID: agm004775111 · Space group: Cmcm (#63)

Basic Information

Formula
CaTi2VN4
Alex-ID
agm004775111
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
180.26
ų
Cell a
3.0891
Å
Cell b
5.6115
Å
Cell c
10.8166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTi2VN4
Ca
2.00 · 12.5%
Ti
4.00 · 25.0%
V
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1456
eV/atom
Formation energy
-1.4921
eV/atom
Corrected total energy
-141.3146
eV
Raw total energy
-141.3146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9337
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

TiN Ca2VN3 VN

Computed at

2022-07-18 03:28:30.060864

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: agm004775111).

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 agm004775111
data_agm004775111
_cell_length_a     3.08914
_cell_length_b     5.61148
_cell_length_c     10.81659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.97703
_cell_volume       180.25892
_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 0.10629 0.21259 0.75000 1.00000
  Ca2 Ca 0.89371 0.78741 0.25000 1.00000
  Ti1 Ti 0.37060 0.74120 0.53618 1.00000
  Ti2 Ti 0.62940 0.25880 0.03618 1.00000
  Ti3 Ti 0.62940 0.25880 0.46382 1.00000
  Ti4 Ti 0.37060 0.74120 0.96382 1.00000
  V1 V 0.83842 0.67685 0.75000 1.00000
  V2 V 0.16158 0.32315 0.25000 1.00000
  N1 N 0.26232 0.52465 0.11262 1.00000
  N2 N 0.73768 0.47535 0.61262 1.00000
  N3 N 0.73768 0.47535 0.88738 1.00000
  N4 N 0.26232 0.52465 0.38738 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.43695 0.87390 0.75000 1.00000
  N8 N 0.56305 0.12610 0.25000 1.00000
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