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NaSr2Mg2Tl5

Alexandria ALEX

Alex-ID: agm005143030 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
NaSr2Mg2Tl5
Alex-ID
agm005143030
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
597.87
ų
Cell a
4.2893
Å
Cell b
11.8062
Å
Cell c
11.8062
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr2Mg2Tl5
Na
2.00 · 10.0%
Sr
4.00 · 20.0%
Mg
4.00 · 20.0%
Tl
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.2133
eV/atom
Corrected total energy
-43.7024
eV
Raw total energy
-43.7024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

SrMgTl2 NaTl

Computed at

2022-07-15 01:24:59.724850

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: agm005143030).

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 agm005143030
data_agm005143030
_cell_length_a     4.28932
_cell_length_b     11.80618
_cell_length_c     11.80618
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       597.87033
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Sr1 Sr 0.00000 0.67614 0.17614 1.00000
  Sr2 Sr 0.00000 0.32386 0.82386 1.00000
  Sr3 Sr 0.00000 0.17614 0.32386 1.00000
  Sr4 Sr 0.00000 0.82386 0.67614 1.00000
  Mg1 Mg 0.00000 0.12015 0.62015 1.00000
  Mg2 Mg 0.00000 0.87985 0.37985 1.00000
  Mg3 Mg 0.00000 0.62015 0.87985 1.00000
  Mg4 Mg 0.00000 0.37985 0.12015 1.00000
  Tl1 Tl 0.50000 0.20122 0.06508 1.00000
  Tl2 Tl 0.50000 0.79878 0.93492 1.00000
  Tl3 Tl 0.50000 0.06508 0.79878 1.00000
  Tl4 Tl 0.50000 0.70122 0.43492 1.00000
  Tl5 Tl 0.50000 0.93492 0.20122 1.00000
  Tl6 Tl 0.50000 0.29878 0.56508 1.00000
  Tl7 Tl 0.50000 0.56508 0.70122 1.00000
  Tl8 Tl 0.50000 0.43492 0.29878 1.00000
  Tl9 Tl 0.50000 0.50000 0.00000 1.00000
  Tl10 Tl 0.50000 0.00000 0.50000 1.00000
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