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Ca4ErTa3N8

Alexandria ALEX

Alex-ID: agm004736293 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ca4ErTa3N8
Alex-ID
agm004736293
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.24
ų
Cell a
6.5041
Å
Cell b
6.7217
Å
Cell c
6.5040
Å
α angle
118.94
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4ErTa3N8
Ca
4.00 · 25.0%
Er
1.00 · 6.3%
Ta
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-1.4892
eV/atom
Corrected total energy
-135.5754
eV
Raw total energy
-135.5754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.4586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ca2TaN3 ErN TaN

Computed at

2023-02-04 22:09:14.796022

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: agm004736293).

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 agm004736293
data_agm004736293
_cell_length_a     6.50407
_cell_length_b     6.72167
_cell_length_c     6.50401
_cell_angle_alpha  118.93521
_cell_angle_beta   120.00032
_cell_angle_gamma  90.00000
_cell_volume       204.23565
_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
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.50000 1.00000
  Ta3 Ta 0.00000 0.50000 0.50000 1.00000
  N1 N 0.24684 0.71189 0.96507 1.00000
  N2 N 0.24683 0.71188 0.49366 1.00000
  N3 N 0.26228 0.28687 0.52457 1.00000
  N4 N 0.71824 0.71189 0.96507 1.00000
  N5 N 0.28176 0.28811 0.03493 1.00000
  N6 N 0.73772 0.71313 0.47543 1.00000
  N7 N 0.75317 0.28812 0.50634 1.00000
  N8 N 0.75316 0.28811 0.03493 1.00000
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