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Nd3TeOsCl

Alexandria ALEX

Alex-ID: agm005036699 · Space group: P2_1/m (#11)

Basic Information

Formula
Nd3TeOsCl
Alex-ID
agm005036699
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
371.11
ų
Cell a
4.3812
Å
Cell b
8.7007
Å
Cell c
9.8018
Å
α angle
96.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3TeOsCl
Nd
6.00 · 50.0%
Te
2.00 · 16.7%
Os
2.00 · 16.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1797
eV/atom
Formation energy
-0.9718
eV/atom
Corrected total energy
-71.5464
eV
Raw total energy
-71.5464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0879
eV
DOS at Fermi level
5.0176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

Nd2Os2Cl Nd6Te5Os Nd3OsCl3 Nd5Os2

Computed at

2022-07-05 15:45:59.941821

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: agm005036699).

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 agm005036699
data_agm005036699
_cell_length_a     4.38117
_cell_length_b     8.70070
_cell_length_c     9.80179
_cell_angle_alpha  96.66899
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.10871
_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 0.75000 0.80721 0.11982 1.00000
  Nd2 Nd 0.25000 0.19279 0.88018 1.00000
  Nd3 Nd 0.25000 0.66108 0.39363 1.00000
  Nd4 Nd 0.75000 0.33892 0.60637 1.00000
  Nd5 Nd 0.75000 0.36842 0.17250 1.00000
  Nd6 Nd 0.25000 0.63158 0.82750 1.00000
  Te1 Te 0.25000 0.09483 0.18632 1.00000
  Te2 Te 0.75000 0.90517 0.81368 1.00000
  Os1 Os 0.25000 0.57310 0.11023 1.00000
  Os2 Os 0.75000 0.42690 0.88977 1.00000
  Cl1 Cl 0.25000 0.13995 0.58205 1.00000
  Cl2 Cl 0.75000 0.86005 0.41795 1.00000
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