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Mg8(NpTl)3

Alexandria ALEX

Alex-ID: agm009270976 · Space group: Immm (#71)

Basic Information

Formula
Mg8(NpTl)3
Alex-ID
agm009270976
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
347.83
ų
Cell a
8.9199
Å
Cell b
8.9199
Å
Cell c
8.9199
Å
α angle
144.90
°
β angle
119.88
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8(NpTl)3
Mg
8.00 · 57.1%
Np
3.00 · 21.4%
Tl
3.00 · 21.4%

Energy & Stability

Energy above hull
0.2538
eV/atom
Formation energy
0.2214
eV/atom
Corrected total energy
-55.5778
eV
Raw total energy
-55.5778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
18.1241
Total magnetisation
12.9704
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Mg3Tl Np Mg2Tl

Computed at

2024-05-29 21:42:34.503411

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: agm009270976).

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 agm009270976
data_agm009270976
_cell_length_a     8.91990
_cell_length_b     8.91990
_cell_length_c     8.91990
_cell_angle_alpha  144.90481
_cell_angle_beta   119.87812
_cell_angle_gamma  71.55739
_cell_volume       347.82844
_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 0.95318 0.28862 0.66455 1.00000
  Mg2 Mg 0.04682 0.71138 0.33545 1.00000
  Mg3 Mg 0.37593 0.71138 0.66455 1.00000
  Mg4 Mg 0.62407 0.28862 0.33545 1.00000
  Mg5 Mg 0.93336 0.10268 0.83069 1.00000
  Mg6 Mg 0.06664 0.89732 0.16931 1.00000
  Mg7 Mg 0.72801 0.89732 0.83069 1.00000
  Mg8 Mg 0.27199 0.10268 0.16931 1.00000
  Np1 Np 0.00000 0.50000 0.50000 1.00000
  Np2 Np 0.30801 0.50000 0.80801 1.00000
  Np3 Np 0.69199 0.50000 0.19199 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.30402 0.30402 0.00000 1.00000
  Tl3 Tl 0.69598 0.69598 0.00000 1.00000
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