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Nd3(TlAg)2

Alexandria ALEX

Alex-ID: agm011365097 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(TlAg)2
Alex-ID
agm011365097
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.54
ų
Cell a
6.3365
Å
Cell b
6.3365
Å
Cell c
7.7210
Å
α angle
74.03
°
β angle
105.97
°
γ angle
137.65
°

Composition

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

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.2879
eV/atom
Corrected total energy
-26.7675
eV
Raw total energy
-26.7674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

NdAg2 NdTl

Computed at

2025-06-08 11:03:32

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: agm011365097).

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 agm011365097
data_agm011365097
_cell_length_a     6.33646
_cell_length_b     6.33646
_cell_length_c     7.72101
_cell_angle_alpha  74.02989
_cell_angle_beta   105.97011
_cell_angle_gamma  137.65051
_cell_volume       199.53734
_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 0.66937 0.33063 0.64463 1.00000
  Nd2 Nd 0.33063 0.66937 0.35537 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.05457 0.94543 0.33367 1.00000
  Tl2 Tl 0.94543 0.05457 0.66633 1.00000
  Ag1 Ag 0.18127 0.81873 0.93985 1.00000
  Ag2 Ag 0.81873 0.18127 0.06015 1.00000
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