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NdTmS3

Alexandria ALEX

Alex-ID: agm003710114 · Space group: P2_1/m (#11)

Basic Information

Formula
NdTmS3
Alex-ID
agm003710114
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
240.56
ų
Cell a
3.9401
Å
Cell b
7.8025
Å
Cell c
7.8543
Å
α angle
94.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTmS3
Nd
2.00 · 20.0%
Tm
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-2.4552
eV/atom
Corrected total energy
-67.8047
eV
Raw total energy
-63.8239
eV

Electronic Structure

Indirect band gap
1.0143
eV
Direct band gap
1.0143
eV
DOS at Fermi level
-0.0046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6539_spg11

Decomposition

Nd(TmS2)3 Nd2S3

Computed at

2022-04-18 00:49:36.185702

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: agm003710114).

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 agm003710114
data_agm003710114
_cell_length_a     3.94015
_cell_length_b     7.80246
_cell_length_c     7.85434
_cell_angle_alpha  94.95971
_cell_angle_beta   89.99992
_cell_angle_gamma  89.99992
_cell_volume       240.56065
_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 0.25000 0.37566 0.22814 1.00000
  Nd2 Nd 0.75000 0.62434 0.77186 1.00000
  Tm1 Tm 0.25001 0.85167 0.32650 1.00000
  Tm2 Tm 0.74999 0.14833 0.67350 1.00000
  S1 S 0.75001 0.62682 0.38777 1.00000
  S2 S 0.24999 0.37318 0.61223 1.00000
  S3 S 0.74999 0.31507 0.97392 1.00000
  S4 S 0.25000 0.90568 0.67861 1.00000
  S5 S 0.25001 0.68493 0.02608 1.00000
  S6 S 0.75000 0.09432 0.32139 1.00000
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