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Tb2Nd(ErS2)3

Alexandria ALEX

Alex-ID: agm034738072 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Nd(ErS2)3
Alex-ID
agm034738072
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.59
ų
Cell a
8.7680
Å
Cell b
8.7680
Å
Cell c
7.8716
Å
α angle
76.79
°
β angle
103.21
°
γ angle
154.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd(ErS2)3
Tb
2.00 · 16.7%
Nd
1.00 · 8.3%
Er
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-2.3186
eV/atom
Corrected total energy
-80.3136
eV
Raw total energy
-76.3328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0794
eV
DOS at Fermi level
5.3932
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tb2Er3S5 Nd2Er3S5 Tb4ErS5

Computed at

2025-02-28 20:57:55

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: agm034738072).

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 agm034738072
data_agm034738072
_cell_length_a     8.76804
_cell_length_b     8.76804
_cell_length_c     7.87159
_cell_angle_alpha  76.78811
_cell_angle_beta   103.21189
_cell_angle_gamma  154.24881
_cell_volume       255.59038
_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
  Tb1 Tb 0.16596 0.83404 0.33180 1.00000
  Tb2 Tb 0.83404 0.16596 0.66820 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.16474 0.83526 0.83344 1.00000
  Er3 Er 0.83526 0.16474 0.16656 1.00000
  S1 S 0.67188 0.32812 0.08191 1.00000
  S2 S 0.33435 0.66565 0.41322 1.00000
  S3 S 0.32812 0.67188 0.91809 1.00000
  S4 S 0.00075 0.99925 0.73750 1.00000
  S5 S 0.99925 0.00075 0.26250 1.00000
  S6 S 0.66565 0.33435 0.58678 1.00000
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