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Nd3Y(ErSe3)2

Alexandria ALEX

Alex-ID: agm034524985 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Y(ErSe3)2
Alex-ID
agm034524985
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.91
ų
Cell a
9.2427
Å
Cell b
9.2427
Å
Cell c
8.3708
Å
α angle
77.52
°
β angle
102.48
°
γ angle
154.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y(ErSe3)2
Nd
3.00 · 25.0%
Y
1.00 · 8.3%
Er
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-1.7797
eV/atom
Corrected total energy
-72.2057
eV
Raw total energy
-72.2057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0544
eV
DOS at Fermi level
6.5659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_447_spg12

Decomposition

NdErSe2 NdY4Se5 Nd4YSe5

Computed at

2024-12-06 05:52:48

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: agm034524985).

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 agm034524985
data_agm034524985
_cell_length_a     9.24274
_cell_length_b     9.24274
_cell_length_c     8.37085
_cell_angle_alpha  77.52054
_cell_angle_beta   102.47946
_cell_angle_gamma  154.34447
_cell_volume       301.91290
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.16273 0.83727 0.83681 1.00000
  Nd3 Nd 0.83727 0.16273 0.16319 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.83246 0.16754 0.66845 1.00000
  Er2 Er 0.16754 0.83246 0.33155 1.00000
  Se1 Se 0.33249 0.66751 0.42685 1.00000
  Se2 Se 0.66899 0.33101 0.09859 1.00000
  Se3 Se 0.66751 0.33249 0.57315 1.00000
  Se4 Se 0.00667 0.99333 0.26290 1.00000
  Se5 Se 0.99333 0.00667 0.73710 1.00000
  Se6 Se 0.33101 0.66899 0.90141 1.00000
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