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Nd2Ho(ErSe2)3

Alexandria ALEX

Alex-ID: agm030754754 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Ho(ErSe2)3
Alex-ID
agm030754754
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.53
ų
Cell a
7.0746
Å
Cell b
7.0746
Å
Cell c
7.1857
Å
α angle
80.60
°
β angle
99.40
°
γ angle
59.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ho(ErSe2)3
Nd
2.00 · 16.7%
Ho
1.00 · 8.3%
Er
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-1.7465
eV/atom
Corrected total energy
-69.7130
eV
Raw total energy
-69.7130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
5.4488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Nd2Er3Se5 Ho4ErSe5 NdHo4Se5

Computed at

2025-01-21 21:59:13

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: agm030754754).

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 agm030754754
data_agm030754754
_cell_length_a     7.07456
_cell_length_b     7.07456
_cell_length_c     7.18567
_cell_angle_alpha  80.59631
_cell_angle_beta   99.40369
_cell_angle_gamma  59.76548
_cell_volume       293.53353
_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 0.33244 0.33244 0.50000 1.00000
  Nd2 Nd 0.66756 0.66756 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.17288 0.17288 0.00000 1.00000
  Er2 Er 0.82712 0.82712 0.00000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.41043 0.91287 0.76098 1.00000
  Se2 Se 0.23492 0.76508 0.23467 1.00000
  Se3 Se 0.58957 0.08713 0.23902 1.00000
  Se4 Se 0.08713 0.58957 0.76098 1.00000
  Se5 Se 0.76508 0.23492 0.76533 1.00000
  Se6 Se 0.91287 0.41043 0.23902 1.00000
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