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BaCa2N2

Alexandria ALEX

Alex-ID: agm005507487 · Space group: I4/mcm (#140)

Basic Information

Formula
BaCa2N2
Alex-ID
agm005507487
Elements
3
Sites
10
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
213.36
ų
Cell a
6.5461
Å
Cell b
6.5461
Å
Cell c
6.5461
Å
α angle
106.00
°
β angle
106.00
°
γ angle
116.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa2N2
Ba
2.00 · 20.0%
Ca
4.00 · 40.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3691
eV/atom
Formation energy
-0.4514
eV/atom
Corrected total energy
-48.1778
eV
Raw total energy
-48.1778
eV

Electronic Structure

Indirect band gap
0.0030
eV
Direct band gap
0.0030
eV
DOS at Fermi level
0.9404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_453_spg15

Decomposition

Ba2N Ca3N2 BaN2

Computed at

2023-03-20 11:25:02.313072

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: agm005507487).

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 agm005507487
data_agm005507487
_cell_length_a     6.54615
_cell_length_b     6.54615
_cell_length_c     6.54615
_cell_angle_alpha  106.00339
_cell_angle_beta   106.00339
_cell_angle_gamma  116.65463
_cell_volume       213.36498
_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
  Ba1 Ba 0.25000 0.25000 0.00000 1.00000
  Ba2 Ba 0.75000 0.75000 0.00000 1.00000
  Ca1 Ca 0.37168 0.87168 0.24335 1.00000
  Ca2 Ca 0.62832 0.12832 0.75665 1.00000
  Ca3 Ca 0.12832 0.37168 0.50000 1.00000
  Ca4 Ca 0.87168 0.62832 0.50000 1.00000
  N1 N 0.83324 0.33324 0.16648 1.00000
  N2 N 0.16676 0.66676 0.83352 1.00000
  N3 N 0.66676 0.83324 0.50000 1.00000
  N4 N 0.33324 0.16676 0.50000 1.00000
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