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CaMg(TaN2)2

Alexandria ALEX

Alex-ID: agm018908155 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CaMg(TaN2)2
Alex-ID
agm018908155
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
183.52
ų
Cell a
6.3798
Å
Cell b
6.3798
Å
Cell c
6.3798
Å
α angle
120.27
°
β angle
119.79
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg(TaN2)2
Ca
2.00 · 12.5%
Mg
2.00 · 12.5%
Ta
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-1.2994
eV/atom
Corrected total energy
-139.0143
eV
Raw total energy
-139.0143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
5.9853
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

Mg2TaN3 MgTa2N3 Ca2TaN3

Computed at

2024-06-27 08:03:20.130087

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: agm018908155).

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 agm018908155
data_agm018908155
_cell_length_a     6.37979
_cell_length_b     6.37979
_cell_length_c     6.37979
_cell_angle_alpha  120.27038
_cell_angle_beta   119.79266
_cell_angle_gamma  89.94592
_cell_volume       183.52166
_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 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  Ta2 Ta 0.50000 0.00000 0.00000 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Ta4 Ta 0.50000 0.00000 0.50000 1.00000
  N1 N 0.72106 0.24508 0.47598 1.00000
  N2 N 0.26911 0.24508 0.02402 1.00000
  N3 N 0.73089 0.75492 0.97598 1.00000
  N4 N 0.27894 0.75492 0.52402 1.00000
  N5 N 0.26180 0.25322 0.49143 1.00000
  N6 N 0.26180 0.77037 0.00857 1.00000
  N7 N 0.73820 0.22963 0.99143 1.00000
  N8 N 0.73820 0.74678 0.50857 1.00000
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