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Nd3Sm2HoS6

Alexandria ALEX

Alex-ID: agm004611368 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Sm2HoS6
Alex-ID
agm004611368
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.33
ų
Cell a
6.9556
Å
Cell b
6.9556
Å
Cell c
6.9785
Å
α angle
99.54
°
β angle
99.54
°
γ angle
120.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm2HoS6
Nd
3.00 · 25.0%
Sm
2.00 · 16.7%
Ho
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-2.3505
eV/atom
Corrected total energy
-81.3131
eV
Raw total energy
-77.3323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
5.2276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NdHo4S5 Sm4HoS5 Nd2SmS3

Computed at

2022-07-02 08:05:23.586178

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: agm004611368).

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 agm004611368
data_agm004611368
_cell_length_a     6.95558
_cell_length_b     6.95558
_cell_length_c     6.97851
_cell_angle_alpha  99.53893
_cell_angle_beta   99.53893
_cell_angle_gamma  120.16170
_cell_volume       275.32811
_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 0.17002 0.82998 0.50000 1.00000
  Nd2 Nd 0.82998 0.17002 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.33307 0.66693 0.00000 1.00000
  Sm2 Sm 0.66693 0.33307 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  S1 S 0.92034 0.59415 0.76054 1.00000
  S2 S 0.75466 0.75466 0.24229 1.00000
  S3 S 0.07966 0.40585 0.23946 1.00000
  S4 S 0.59415 0.92034 0.76054 1.00000
  S5 S 0.24534 0.24534 0.75771 1.00000
  S6 S 0.40585 0.07966 0.23946 1.00000
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