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AcNd2Se3

Alexandria ALEX

Alex-ID: agm003418103 · Space group: Immm (#71)

Basic Information

Formula
AcNd2Se3
Alex-ID
agm003418103
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
170.19
ų
Cell a
4.3125
Å
Cell b
6.1113
Å
Cell c
7.4625
Å
α angle
114.17
°
β angle
106.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNd2Se3
Ac
1.00 · 16.7%
Nd
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-1.8273
eV/atom
Corrected total energy
-35.0889
eV
Raw total energy
-35.0889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

AcNd4Se5 AcSe

Computed at

2022-02-14 12:46:07.248711

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: agm003418103).

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 agm003418103
data_agm003418103
_cell_length_a     4.31245
_cell_length_b     6.11134
_cell_length_c     7.46252
_cell_angle_alpha  114.17147
_cell_angle_beta   106.79455
_cell_angle_gamma  90.00000
_cell_volume       170.19347
_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 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.83536 0.83536 0.17072 1.00000
  Nd2 Nd 0.16464 0.16464 0.82928 1.00000
  Se1 Se 0.82584 0.32584 0.15169 1.00000
  Se2 Se 0.17416 0.67416 0.84831 1.00000
  Se3 Se 0.50000 0.00000 0.50000 1.00000
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