Navigation

HEAS Data Platform · Materials Science Database

TbNd2TmS4

Alexandria ALEX

Alex-ID: agm026390334 · Space group: Imma (#74)

Basic Information

Formula
TbNd2TmS4
Alex-ID
agm026390334
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
356.53
ų
Cell a
7.9592
Å
Cell b
7.9592
Å
Cell c
7.9592
Å
α angle
120.25
°
β angle
119.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd2TmS4
Tb
2.00 · 12.5%
Nd
4.00 · 25.0%
Tm
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-2.3300
eV/atom
Corrected total energy
-107.5964
eV
Raw total energy
-102.2888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
7.5382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Tb4NdS5 NdTmS2 TbNd4S5

Computed at

2025-03-07 19:29:08

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: agm026390334).

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 agm026390334
data_agm026390334
_cell_length_a     7.95917
_cell_length_b     7.95917
_cell_length_c     7.95917
_cell_angle_alpha  120.25201
_cell_angle_beta   119.74392
_cell_angle_gamma  90.00409
_cell_volume       356.52601
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  S1 S 0.26941 0.75433 0.51508 1.00000
  S2 S 0.73925 0.75433 0.98492 1.00000
  S3 S 0.26075 0.24567 0.01508 1.00000
  S4 S 0.73059 0.24567 0.48492 1.00000
  S5 S 0.74231 0.75114 0.50883 1.00000
  S6 S 0.74231 0.23348 0.99117 1.00000
  S7 S 0.25769 0.76652 0.00883 1.00000
  S8 S 0.25769 0.24886 0.49117 1.00000
Get direct link