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NdMg5Tl6

Alexandria ALEX

Alex-ID: agm006111213 · Space group: C2/m (#12)

Basic Information

Formula
NdMg5Tl6
Alex-ID
agm006111213
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.24
ų
Cell a
5.1486
Å
Cell b
7.4183
Å
Cell c
9.2979
Å
α angle
114.10
°
β angle
106.81
°
γ angle
90.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdMg5Tl6
Mg
5.00 · 41.7%
Nd
1.00 · 8.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.1246
eV/atom
Corrected total energy
-28.4379
eV
Raw total energy
-28.4379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Mg2Tl NdTl3 Tl

Computed at

2023-09-17 14:06:14.759229

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: agm006111213).

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 agm006111213
data_agm006111213
_cell_length_a     5.14858
_cell_length_b     7.41826
_cell_length_c     9.29793
_cell_angle_alpha  114.09676
_cell_angle_beta   106.81054
_cell_angle_gamma  90.27476
_cell_volume       307.23840
_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 0.66638 0.16608 0.33219 1.00000
  Mg2 Mg 0.33196 0.33096 0.65560 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.66804 0.66904 0.34440 1.00000
  Mg5 Mg 0.33362 0.83392 0.66781 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.83192 0.57366 0.65869 1.00000
  Tl2 Tl 0.83073 0.08958 0.65962 1.00000
  Tl3 Tl 0.50143 0.73024 0.00526 1.00000
  Tl4 Tl 0.49857 0.26976 0.99474 1.00000
  Tl5 Tl 0.16927 0.91042 0.34038 1.00000
  Tl6 Tl 0.16808 0.42634 0.34131 1.00000
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