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Ac3Nd(ErSe3)2

Alexandria ALEX

Alex-ID: agm004639701 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Nd(ErSe3)2
Alex-ID
agm004639701
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.52
ų
Cell a
7.2804
Å
Cell b
7.2804
Å
Cell c
7.6739
Å
α angle
99.12
°
β angle
99.12
°
γ angle
120.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Nd(ErSe3)2
Ac
3.00 · 25.0%
Nd
1.00 · 8.3%
Er
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-1.7951
eV/atom
Corrected total energy
-68.7082
eV
Raw total energy
-68.7082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
4.8761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Nd2Er3Se5 AcSe ErSe

Computed at

2022-06-29 11:09:33.850703

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: agm004639701).

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 agm004639701
data_agm004639701
_cell_length_a     7.28044
_cell_length_b     7.28044
_cell_length_c     7.67393
_cell_angle_alpha  99.11715
_cell_angle_beta   99.11715
_cell_angle_gamma  120.14770
_cell_volume       333.52202
_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 0.16204 0.83796 0.50000 1.00000
  Ac2 Ac 0.83796 0.16204 0.50000 1.00000
  Ac3 Ac 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33315 0.66685 0.00000 1.00000
  Er2 Er 0.66685 0.33315 0.00000 1.00000
  Se1 Se 0.92579 0.58122 0.77696 1.00000
  Se2 Se 0.72819 0.72819 0.21855 1.00000
  Se3 Se 0.07421 0.41878 0.22304 1.00000
  Se4 Se 0.58122 0.92579 0.77696 1.00000
  Se5 Se 0.27181 0.27181 0.78145 1.00000
  Se6 Se 0.41878 0.07421 0.22304 1.00000
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