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CeSm2HoSe4

Alexandria ALEX

Alex-ID: agm004778419 · Space group: P2/m (#10)

Basic Information

Formula
CeSm2HoSe4
Alex-ID
agm004778419
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
202.29
ų
Cell a
4.1214
Å
Cell b
7.2315
Å
Cell c
7.1809
Å
α angle
109.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm2HoSe4
Ce
1.00 · 12.5%
Sm
2.00 · 25.0%
Ho
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-1.7931
eV/atom
Corrected total energy
-48.2668
eV
Raw total energy
-48.2668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.6743
Total magnetisation
0.9380
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CeSm4Se5 Sm4HoSe5 Ce2Ho3Se5

Computed at

2022-07-20 12:31:33.055603

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: agm004778419).

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 agm004778419
data_agm004778419
_cell_length_a     4.12144
_cell_length_b     7.23148
_cell_length_c     7.18088
_cell_angle_alpha  109.05714
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.29009
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.24189 0.24304 1.00000
  Se2 Se 0.50000 0.75811 0.75696 1.00000
  Se3 Se 0.00000 0.24471 0.75224 1.00000
  Se4 Se 0.00000 0.75529 0.24776 1.00000
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