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Ca2Sm(HoS2)3

Alexandria ALEX

Alex-ID: agm033596575 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Sm(HoS2)3
Alex-ID
agm033596575
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.88
ų
Cell a
8.8339
Å
Cell b
8.8339
Å
Cell c
7.9210
Å
α angle
76.77
°
β angle
103.23
°
γ angle
154.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sm(HoS2)3
Ca
2.00 · 16.7%
Sm
1.00 · 8.3%
Ho
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-2.3659
eV/atom
Corrected total energy
-75.6186
eV
Raw total energy
-71.6379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0518
eV
DOS at Fermi level
3.1397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Sm4HoS5 SmHo4S5 CaS

Computed at

2025-04-01 21:24:35

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: agm033596575).

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 agm033596575
data_agm033596575
_cell_length_a     8.83394
_cell_length_b     8.83394
_cell_length_c     7.92096
_cell_angle_alpha  76.76658
_cell_angle_beta   103.23342
_cell_angle_gamma  154.26669
_cell_volume       260.88181
_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 0.16585 0.83415 0.83285 1.00000
  Ca2 Ca 0.83415 0.16585 0.16715 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.16432 0.83568 0.33786 1.00000
  Ho3 Ho 0.83568 0.16432 0.66214 1.00000
  S1 S 0.67051 0.32949 0.58403 1.00000
  S2 S 0.33449 0.66551 0.91018 1.00000
  S3 S 0.32949 0.67051 0.41597 1.00000
  S4 S 0.00062 0.99938 0.24172 1.00000
  S5 S 0.99938 0.00062 0.75828 1.00000
  S6 S 0.66551 0.33449 0.08982 1.00000
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