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BaEr4Mo3N8

Alexandria ALEX

Alex-ID: agm043594875 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
BaEr4Mo3N8
Alex-ID
agm043594875
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.64
ų
Cell a
6.5989
Å
Cell b
6.5989
Å
Cell c
6.5989
Å
α angle
61.41
°
β angle
61.41
°
γ angle
61.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaEr4Mo3N8
Ba
1.00 · 6.3%
Er
4.00 · 25.0%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4786
eV/atom
Formation energy
-0.9289
eV/atom
Corrected total energy
-131.1489
eV
Raw total energy
-131.1489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.0134
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ba3MoN4 ErMoN2 ErN

Computed at

2024-10-22 17:50:01.863256

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: agm043594875).

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 agm043594875
data_agm043594875
_cell_length_a     6.59886
_cell_length_b     6.59886
_cell_length_c     6.59886
_cell_angle_alpha  61.41436
_cell_angle_beta   61.41436
_cell_angle_gamma  61.41436
_cell_volume       209.64025
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Mo3 Mo 0.00000 0.50000 0.50000 1.00000
  N1 N 0.26311 0.26311 0.71394 1.00000
  N2 N 0.26311 0.71394 0.26311 1.00000
  N3 N 0.25492 0.25492 0.25492 1.00000
  N4 N 0.71394 0.26311 0.26311 1.00000
  N5 N 0.28606 0.73689 0.73689 1.00000
  N6 N 0.74508 0.74508 0.74508 1.00000
  N7 N 0.73689 0.28606 0.73689 1.00000
  N8 N 0.73689 0.73689 0.28606 1.00000
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