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CaHo3(ErSe3)2

Alexandria ALEX

Alex-ID: agm025916486 · Space group: C2/m (#12)

Basic Information

Formula
CaHo3(ErSe3)2
Alex-ID
agm025916486
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.26
ų
Cell a
7.0304
Å
Cell b
7.0304
Å
Cell c
7.0685
Å
α angle
80.51
°
β angle
99.49
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHo3(ErSe3)2
Ca
1.00 · 8.3%
Ho
3.00 · 25.0%
Er
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-1.7497
eV/atom
Corrected total energy
-66.8034
eV
Raw total energy
-66.8033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

HoEr4Se5 Ho4ErSe5 CaSe

Computed at

2025-01-22 08:03:22

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: agm025916486).

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 agm025916486
data_agm025916486
_cell_length_a     7.03038
_cell_length_b     7.03038
_cell_length_c     7.06845
_cell_angle_alpha  80.51016
_cell_angle_beta   99.48984
_cell_angle_gamma  59.88878
_cell_volume       285.25920
_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 0.00000 0.00000 1.00000
  Ho1 Ho 0.16416 0.16416 0.50000 1.00000
  Ho2 Ho 0.83584 0.83584 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.33263 0.33263 0.00000 1.00000
  Er2 Er 0.66737 0.66737 0.00000 1.00000
  Se1 Se 0.41946 0.91618 0.25138 1.00000
  Se2 Se 0.25349 0.74651 0.75366 1.00000
  Se3 Se 0.58054 0.08382 0.74862 1.00000
  Se4 Se 0.08382 0.58054 0.25138 1.00000
  Se5 Se 0.74651 0.25349 0.24634 1.00000
  Se6 Se 0.91618 0.41946 0.74862 1.00000
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