Navigation

HEAS Data Platform · Materials Science Database

NdMnTlS3

Alexandria ALEX

Alex-ID: agm005035378 · Space group: P2_1/m (#11)

Basic Information

Formula
NdMnTlS3
Alex-ID
agm005035378
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
341.77
ų
Cell a
4.1712
Å
Cell b
8.9119
Å
Cell c
9.4659
Å
α angle
103.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMnTlS3
Nd
2.00 · 16.7%
Mn
2.00 · 16.7%
Tl
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-1.4394
eV/atom
Corrected total energy
-74.6542
eV
Raw total energy
-70.6734
eV

Electronic Structure

Indirect band gap
0.4396
eV
Direct band gap
0.4915
eV
DOS at Fermi level
-0.0877
Total magnetisation
10.0093
μB

Additional Information

Prototype ID

ABCD3_418_spg11

Decomposition

MnS NdTlS2

Computed at

2022-07-07 08:36:45.320277

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: agm005035378).

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 agm005035378
data_agm005035378
_cell_length_a     4.17124
_cell_length_b     8.91192
_cell_length_c     9.46589
_cell_angle_alpha  103.76633
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       341.77491
_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 0.66158 0.14998 1.00000
  Nd2 Nd 0.75000 0.33842 0.85002 1.00000
  Mn1 Mn 0.25000 0.08142 0.61066 1.00000
  Mn2 Mn 0.75000 0.91858 0.38934 1.00000
  Tl1 Tl 0.75000 0.80605 0.79094 1.00000
  Tl2 Tl 0.25000 0.19395 0.20906 1.00000
  S1 S 0.25000 0.81256 0.46447 1.00000
  S2 S 0.75000 0.87797 0.13577 1.00000
  S3 S 0.75000 0.44704 0.15445 1.00000
  S4 S 0.75000 0.18744 0.53553 1.00000
  S5 S 0.25000 0.55296 0.84555 1.00000
  S6 S 0.25000 0.12203 0.86423 1.00000
Get direct link