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NdHoErSe3

Alexandria ALEX

Alex-ID: agm059686333 · Space group: P2_1/m (#11)

Basic Information

Formula
NdHoErSe3
Alex-ID
agm059686333
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
294.16
ų
Cell a
7.2607
Å
Cell b
4.0617
Å
Cell c
9.9774
Å
α angle
90.00
°
β angle
91.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHoErSe3
Nd
2.00 · 16.7%
Ho
2.00 · 16.7%
Er
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.7513
eV/atom
Corrected total energy
-69.7861
eV
Raw total energy
-69.7861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
5.1477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1040_spg2

Decomposition

Nd2Er3Se5 NdErSe2 NdHo4Se5

Computed at

2025-01-16 03:43:44

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: agm059686333).

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 agm059686333
data_agm059686333
_cell_length_a     7.26065
_cell_length_b     4.06170
_cell_length_c     9.97740
_cell_angle_alpha  90.00000
_cell_angle_beta   91.31686
_cell_angle_gamma  90.00000
_cell_volume       294.16205
_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 0.08266 0.75000 0.16451 1.00000
  Nd2 Nd 0.91734 0.25000 0.83549 1.00000
  Ho1 Ho 0.75304 0.75000 0.50835 1.00000
  Ho2 Ho 0.24696 0.25000 0.49165 1.00000
  Er1 Er 0.41675 0.75000 0.82874 1.00000
  Er2 Er 0.58325 0.25000 0.17126 1.00000
  Se1 Se 0.90539 0.25000 0.34143 1.00000
  Se2 Se 0.09461 0.75000 0.65857 1.00000
  Se3 Se 0.42756 0.75000 0.33709 1.00000
  Se4 Se 0.57244 0.25000 0.66291 1.00000
  Se5 Se 0.26989 0.25000 0.99479 1.00000
  Se6 Se 0.73011 0.75000 0.00521 1.00000
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