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Nd6MgTl5

Alexandria ALEX

Alex-ID: agm006111215 · Space group: Immm (#71)

Basic Information

Formula
Nd6MgTl5
Alex-ID
agm006111215
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
356.90
ų
Cell a
5.5208
Å
Cell b
7.7942
Å
Cell c
9.5708
Å
α angle
114.03
°
β angle
106.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6MgTl5
Mg
1.00 · 8.3%
Nd
6.00 · 50.0%
Tl
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.3472
eV/atom
Corrected total energy
-46.2272
eV
Raw total energy
-46.2271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Nd5Tl3 NdMgTl NdTl

Computed at

2023-09-01 01:22:28.225617

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: agm006111215).

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 agm006111215
data_agm006111215
_cell_length_a     5.52081
_cell_length_b     7.79423
_cell_length_c     9.57082
_cell_angle_alpha  114.02837
_cell_angle_beta   106.76346
_cell_angle_gamma  89.99970
_cell_volume       356.90152
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.16845 0.42015 0.33689 1.00000
  Nd2 Nd 0.16844 0.91674 0.33689 1.00000
  Nd3 Nd 0.50001 0.25451 1.00000 1.00000
  Nd4 Nd 0.49999 0.74549 0.00000 1.00000
  Nd5 Nd 0.83156 0.08326 0.66311 1.00000
  Nd6 Nd 0.83155 0.57985 0.66311 1.00000
  Tl1 Tl 0.34142 0.84142 0.68284 1.00000
  Tl2 Tl 0.66723 0.66723 0.33446 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.33277 0.33277 0.66554 1.00000
  Tl5 Tl 0.65858 0.15858 0.31716 1.00000
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