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BaAcCrN4

Alexandria ALEX

Alex-ID: agm005055865 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
BaAcCrN4
Alex-ID
agm005055865
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
260.14
ų
Cell a
6.1580
Å
Cell b
5.7739
Å
Cell c
7.6420
Å
α angle
90.00
°
β angle
106.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAcCrN4
Ba
2.00 · 14.3%
Ac
2.00 · 14.3%
Cr
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1771
eV/atom
Formation energy
-0.9433
eV/atom
Corrected total energy
-108.1345
eV
Raw total energy
-108.1345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0440
eV
DOS at Fermi level
7.3593
Total magnetisation
2.0031
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

BaN4 Ba2CrN3 BaCrN2 Ac2CrN4

Computed at

2022-07-15 16:36:59.751329

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: agm005055865).

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 agm005055865
data_agm005055865
_cell_length_a     6.15796
_cell_length_b     5.77386
_cell_length_c     7.64202
_cell_angle_alpha  90.00000
_cell_angle_beta   106.77988
_cell_angle_gamma  90.00000
_cell_volume       260.14432
_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 0.71990 0.75000 0.93139 1.00000
  Ba2 Ba 0.28010 0.25000 0.06861 1.00000
  Ac1 Ac 0.77339 0.75000 0.44970 1.00000
  Ac2 Ac 0.22661 0.25000 0.55030 1.00000
  Cr1 Cr 0.22513 0.75000 0.30779 1.00000
  Cr2 Cr 0.77487 0.25000 0.69221 1.00000
  N1 N 0.95280 0.48944 0.72701 1.00000
  N2 N 0.04720 0.98944 0.27299 1.00000
  N3 N 0.04720 0.51056 0.27299 1.00000
  N4 N 0.95280 0.01056 0.72701 1.00000
  N5 N 0.41356 0.75000 0.17335 1.00000
  N6 N 0.58644 0.25000 0.82665 1.00000
  N7 N 0.38713 0.75000 0.53412 1.00000
  N8 N 0.61287 0.25000 0.46588 1.00000
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