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Nd2Ho3ErSe6

Alexandria ALEX

Alex-ID: agm033451250 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Ho3ErSe6
Alex-ID
agm033451250
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.75
ų
Cell a
7.1056
Å
Cell b
7.1056
Å
Cell c
7.1586
Å
α angle
80.53
°
β angle
99.47
°
γ angle
59.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ho3ErSe6
Nd
2.00 · 16.7%
Ho
3.00 · 25.0%
Er
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-1.7541
eV/atom
Corrected total energy
-69.8358
eV
Raw total energy
-69.8358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
5.3675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_529_spg12

Decomposition

NdHoSe2 NdErSe2 NdHo4Se5

Computed at

2025-01-16 04:19:48

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: agm033451250).

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 agm033451250
data_agm033451250
_cell_length_a     7.10560
_cell_length_b     7.10560
_cell_length_c     7.15862
_cell_angle_alpha  80.52970
_cell_angle_beta   99.47030
_cell_angle_gamma  59.76563
_cell_volume       294.75083
_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 0.33238 0.33238 0.00000 1.00000
  Nd2 Nd 0.66762 0.66762 0.00000 1.00000
  Ho1 Ho 0.17364 0.17364 0.50000 1.00000
  Ho2 Ho 0.82636 0.82636 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.40817 0.91376 0.25824 1.00000
  Se2 Se 0.23437 0.76563 0.73690 1.00000
  Se3 Se 0.59183 0.08624 0.74176 1.00000
  Se4 Se 0.08624 0.59183 0.25824 1.00000
  Se5 Se 0.76563 0.23437 0.26310 1.00000
  Se6 Se 0.91376 0.40817 0.74176 1.00000
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