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Nd3TlGe

Alexandria ALEX

Alex-ID: agm005809195 · Space group: Fmmm (#69)

Basic Information

Formula
Nd3TlGe
Alex-ID
agm005809195
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
293.26
ų
Cell a
6.0712
Å
Cell b
6.0712
Å
Cell c
9.1197
Å
α angle
103.05
°
β angle
103.05
°
γ angle
108.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3TlGe
Nd
6.00 · 60.0%
Tl
2.00 · 20.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-0.4606
eV/atom
Corrected total energy
-47.2077
eV
Raw total energy
-47.2077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0502
eV
DOS at Fermi level
10.2734
Total magnetisation
0.0373
μB

Additional Information

Prototype ID

ABC3_7305_spg69

Decomposition

Nd5Tl3 Nd4Ge3

Computed at

2023-07-04 00:45:43.121217

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: agm005809195).

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 agm005809195
data_agm005809195
_cell_length_a     6.07118
_cell_length_b     6.07118
_cell_length_c     9.11971
_cell_angle_alpha  103.05000
_cell_angle_beta   103.05000
_cell_angle_gamma  108.81544
_cell_volume       293.26037
_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 0.19052 0.69052 0.88096 1.00000
  Nd2 Nd 0.80948 0.30948 0.11904 1.00000
  Nd3 Nd 0.20444 0.08385 0.28935 1.00000
  Nd4 Nd 0.41615 0.29556 0.71065 1.00000
  Nd5 Nd 0.79556 0.91615 0.71065 1.00000
  Nd6 Nd 0.58385 0.70444 0.28935 1.00000
  Tl1 Tl 0.79281 0.29281 0.50006 1.00000
  Tl2 Tl 0.20719 0.70719 0.49994 1.00000
  Ge1 Ge 0.75012 0.74988 1.00000 1.00000
  Ge2 Ge 0.24988 0.25012 0.00000 1.00000
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