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Ac2Er(TeN)2

Alexandria ALEX

Alex-ID: agm024101739 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac2Er(TeN)2
Alex-ID
agm024101739
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.27
ų
Cell a
4.2103
Å
Cell b
6.8122
Å
Cell c
7.6011
Å
α angle
67.36
°
β angle
73.95
°
γ angle
72.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Er(TeN)2
Ac
2.00 · 28.6%
Er
1.00 · 14.3%
Te
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1575
eV/atom
Formation energy
-1.4957
eV/atom
Corrected total energy
-45.4383
eV
Raw total energy
-45.4383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
6.0420
Total magnetisation
0.1646
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Ac3Te3N ErN6 ErN

Computed at

2025-06-25 02:58:26

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: agm024101739).

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 agm024101739
data_agm024101739
_cell_length_a     4.21032
_cell_length_b     6.81218
_cell_length_c     7.60106
_cell_angle_alpha  67.35984
_cell_angle_beta   73.94775
_cell_angle_gamma  72.02109
_cell_volume       188.27136
_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
  Ac1 Ac 0.80120 0.63038 0.76674 1.00000
  Ac2 Ac 0.19880 0.36962 0.23326 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.43816 0.79953 0.32453 1.00000
  Te2 Te 0.56184 0.20047 0.67547 1.00000
  N1 N 0.80882 0.30984 0.07249 1.00000
  N2 N 0.19118 0.69016 0.92751 1.00000
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