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Sr2CaTaN4

Alexandria ALEX

Alex-ID: agm004853136 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Sr2CaTaN4
Alex-ID
agm004853136
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
312.04
ų
Cell a
5.7853
Å
Cell b
6.8719
Å
Cell c
7.8490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CaTaN4
Sr
4.00 · 25.0%
Ca
2.00 · 12.5%
Ta
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1600
eV/atom
Formation energy
-1.0972
eV/atom
Corrected total energy
-115.6419
eV
Raw total energy
-115.6419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
11.7812
Total magnetisation
2.0641
μB

Additional Information

Prototype ID

ABC2D4_5_spg31

Decomposition

Sr5TaN5 Ca5TaN5 SrN2 Sr2TaN3

Computed at

2022-07-18 03:37:52.501223

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: agm004853136).

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 agm004853136
data_agm004853136
_cell_length_a     5.78526
_cell_length_b     6.87185
_cell_length_c     7.84896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.03927
_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
  Sr1 Sr 0.47380 0.32386 0.25382 1.00000
  Sr2 Sr 0.47380 0.32386 0.74618 1.00000
  Sr3 Sr 0.97380 0.67614 0.75382 1.00000
  Sr4 Sr 0.97380 0.67614 0.24618 1.00000
  Ca1 Ca 0.98053 0.14861 0.50000 1.00000
  Ca2 Ca 0.48053 0.85139 0.00000 1.00000
  Ta1 Ta 0.50092 0.83078 0.50000 1.00000
  Ta2 Ta 0.00092 0.16922 0.00000 1.00000
  N1 N 0.33316 0.16041 0.00000 1.00000
  N2 N 0.83316 0.83959 0.50000 1.00000
  N3 N 0.39167 0.10281 0.50000 1.00000
  N4 N 0.89167 0.89719 0.00000 1.00000
  N5 N 0.42303 0.69583 0.71718 1.00000
  N6 N 0.92303 0.30417 0.21718 1.00000
  N7 N 0.92303 0.30417 0.78282 1.00000
  N8 N 0.42303 0.69583 0.28282 1.00000
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