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Nd3(TlBr)2

Alexandria ALEX

Alex-ID: agm003304522 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(TlBr)2
Alex-ID
agm003304522
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.15
ų
Cell a
4.5562
Å
Cell b
6.0206
Å
Cell c
9.3730
Å
α angle
108.11
°
β angle
90.02
°
γ angle
112.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(TlBr)2
Nd
3.00 · 42.9%
Tl
2.00 · 28.6%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1814
eV/atom
Formation energy
-0.7726
eV/atom
Corrected total energy
-27.8039
eV
Raw total energy
-27.8039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_243_spg12

Decomposition

Nd2Br5 Nd5Tl3Br NdTl

Computed at

2022-01-23 05:07:23.019989

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: agm003304522).

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 agm003304522
data_agm003304522
_cell_length_a     4.55620
_cell_length_b     6.02057
_cell_length_c     9.37300
_cell_angle_alpha  108.11001
_cell_angle_beta   90.01649
_cell_angle_gamma  112.24138
_cell_volume       224.14950
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.77146 0.54266 0.29338 1.00000
  Nd3 Nd 0.22854 0.45734 0.70662 1.00000
  Tl1 Tl 0.66531 0.33082 0.90742 1.00000
  Tl2 Tl 0.33469 0.66918 0.09258 1.00000
  Br1 Br 0.89911 0.79849 0.63889 1.00000
  Br2 Br 0.10089 0.20151 0.36111 1.00000
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