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Nd2TmS4

Alexandria ALEX

Alex-ID: agm003447948 · Space group: Cmcm (#63)

Basic Information

Formula
Nd2TmS4
Alex-ID
agm003447948
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
345.79
ų
Cell a
3.8402
Å
Cell b
6.9855
Å
Cell c
13.4066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2TmS4
Nd
4.00 · 28.6%
Tm
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-2.3638
eV/atom
Corrected total energy
-94.1454
eV
Raw total energy
-88.8377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1483_spg63

Decomposition

Nd5S6 Nd4(TmS2)11 Nd2S3

Computed at

2022-02-19 23:38:28.628146

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: agm003447948).

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 agm003447948
data_agm003447948
_cell_length_a     3.84020
_cell_length_b     6.98552
_cell_length_c     13.40664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.95417
_cell_volume       345.79043
_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 0.12930 0.25860 0.42749 1.00000
  Nd2 Nd 0.87070 0.74140 0.92749 1.00000
  Nd3 Nd 0.12930 0.25860 0.07251 1.00000
  Nd4 Nd 0.87070 0.74140 0.57251 1.00000
  Tm1 Tm 0.62798 0.25595 0.75000 1.00000
  Tm2 Tm 0.37202 0.74405 0.25000 1.00000
  S1 S 0.78133 0.56266 0.12689 1.00000
  S2 S 0.78133 0.56266 0.37311 1.00000
  S3 S 0.21867 0.43734 0.87311 1.00000
  S4 S 0.21867 0.43734 0.62689 1.00000
  S5 S 0.98458 0.96917 0.75000 1.00000
  S6 S 0.01542 0.03083 0.25000 1.00000
  S7 S 0.50000 0.00000 0.00000 1.00000
  S8 S 0.50000 0.00000 0.50000 1.00000
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