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Ba2ErTcN4

Alexandria ALEX

Alex-ID: agm004770586 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Ba2ErTcN4
Alex-ID
agm004770586
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
367.83
ų
Cell a
5.8195
Å
Cell b
6.6989
Å
Cell c
10.8717
Å
α angle
83.32
°
β angle
74.48
°
γ angle
64.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ErTcN4
Ba
4.00 · 25.0%
Er
2.00 · 12.5%
Tc
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.5119
eV/atom
Formation energy
-0.5318
eV/atom
Corrected total energy
-109.6773
eV
Raw total energy
-109.6773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
10.0396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Ba2TcN3 ErN

Computed at

2022-07-18 13:29:54.350541

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: agm004770586).

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 agm004770586
data_agm004770586
_cell_length_a     5.81952
_cell_length_b     6.69890
_cell_length_c     10.87168
_cell_angle_alpha  83.32395
_cell_angle_beta   74.47578
_cell_angle_gamma  64.25518
_cell_volume       367.82782
_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 0.18442 1.00000 0.63116 1.00000
  Ba2 Ba 0.81558 0.00000 0.36884 1.00000
  Ba3 Ba 0.56558 0.50000 0.86884 1.00000
  Ba4 Ba 0.93442 0.50000 0.13116 1.00000
  Er1 Er 0.75000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.25000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
  N1 N 0.34472 0.81308 0.08502 1.00000
  N2 N 0.24283 0.18692 0.91498 1.00000
  N3 N 0.84220 0.81308 0.91498 1.00000
  N4 N 0.57025 0.18692 0.08502 1.00000
  N5 N 0.40528 0.68692 0.41498 1.00000
  N6 N 0.50717 0.31308 0.58502 1.00000
  N7 N 0.90780 0.68692 0.58502 1.00000
  N8 N 0.17975 0.31308 0.41498 1.00000
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