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Ac2Nd2Si2N

Alexandria ALEX

Alex-ID: agm024301807 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2Nd2Si2N
Alex-ID
agm024301807
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
195.78
ų
Cell a
4.8667
Å
Cell b
4.8667
Å
Cell c
8.9554
Å
α angle
74.21
°
β angle
105.79
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd2Si2N
Ac
2.00 · 28.6%
Nd
2.00 · 28.6%
Si
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.8003
eV/atom
Corrected total energy
-42.1620
eV
Raw total energy
-42.1620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
4.6119
Total magnetisation
0.0231
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Ac3Si2 Ac2Nd3Si4 NdN Ac

Computed at

2025-05-24 15:29:40

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: agm024301807).

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 agm024301807
data_agm024301807
_cell_length_a     4.86669
_cell_length_b     4.86669
_cell_length_c     8.95540
_cell_angle_alpha  74.21365
_cell_angle_beta   105.78635
_cell_angle_gamma  90.01408
_cell_volume       195.78335
_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 0.17198 0.82802 0.84468 1.00000
  Ac2 Ac 0.82802 0.17198 0.15532 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.36945 0.63055 0.23941 1.00000
  Si2 Si 0.63055 0.36945 0.76059 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
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