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Ac2Er2Sn2N

Alexandria ALEX

Alex-ID: agm024101072 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2Er2Sn2N
Alex-ID
agm024101072
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.50
ų
Cell a
4.7931
Å
Cell b
4.7931
Å
Cell c
9.3167
Å
α angle
75.16
°
β angle
104.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Er2Sn2N
Ac
2.00 · 28.6%
Er
2.00 · 28.6%
Sn
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0796
eV/atom
Corrected total energy
-40.8530
eV
Raw total energy
-40.8530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
2.8830
Total magnetisation
0.8048
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Ac2Er2Sn2N

Computed at

2025-02-28 08:18:53

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: agm024101072).

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 agm024101072
data_agm024101072
_cell_length_a     4.79313
_cell_length_b     4.79313
_cell_length_c     9.31665
_cell_angle_alpha  75.15627
_cell_angle_beta   104.84373
_cell_angle_gamma  89.99793
_cell_volume       199.49940
_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 0.83388 0.16612 0.66645 1.00000
  Ac2 Ac 0.16612 0.83388 0.33355 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.62671 0.37329 0.25503 1.00000
  Sn2 Sn 0.37329 0.62671 0.74497 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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