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CaNd(HoSe2)2

Alexandria ALEX

Alex-ID: agm004825035 · Space group: P2/m (#10)

Basic Information

Formula
CaNd(HoSe2)2
Alex-ID
agm004825035
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
199.70
ų
Cell a
4.1066
Å
Cell b
7.1592
Å
Cell c
7.1861
Å
α angle
70.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd(HoSe2)2
Ca
1.00 · 12.5%
Nd
1.00 · 12.5%
Ho
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-1.8136
eV/atom
Corrected total energy
-44.4023
eV
Raw total energy
-44.4023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

NdHoSe2 NdHo4Se5 CaSe

Computed at

2022-07-13 10:12:01.887469

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: agm004825035).

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 agm004825035
data_agm004825035
_cell_length_a     4.10664
_cell_length_b     7.15922
_cell_length_c     7.18608
_cell_angle_alpha  70.94890
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       199.70094
_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
  Ca1 Ca 0.00000 0.49999 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.00000 0.00000 1.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.76147 0.74097 1.00000
  Se2 Se 1.00000 0.23853 0.25903 1.00000
  Se3 Se 0.50000 0.75917 0.25123 1.00000
  Se4 Se 0.50000 0.24084 0.74877 1.00000
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