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CsMg9Tl4

Alexandria ALEX

Alex-ID: agm022694092 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
CsMg9Tl4
Alex-ID
agm022694092
Elements
3
Sites
28
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
758.35
ų
Cell a
10.3276
Å
Cell b
10.3276
Å
Cell c
10.3276
Å
α angle
121.66
°
β angle
121.66
°
γ angle
87.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMg9Tl4
Cs
2.00 · 7.1%
Mg
18.00 · 64.3%
Tl
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.0485
eV/atom
Corrected total energy
-50.7042
eV
Raw total energy
-50.7042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C9_5_spg140

Decomposition

Mg3Tl Cs5Mg2Tl11 Mg

Computed at

2024-12-22 09:24:25

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: agm022694092).

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 agm022694092
data_agm022694092
_cell_length_a     10.32760
_cell_length_b     10.32760
_cell_length_c     10.32760
_cell_angle_alpha  121.65917
_cell_angle_beta   121.65917
_cell_angle_gamma  87.14948
_cell_volume       758.34842
_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
  Cs1 Cs 0.25000 0.25000 0.00000 1.00000
  Cs2 Cs 0.75000 0.75000 0.00000 1.00000
  Mg1 Mg 0.70450 0.56604 0.27053 1.00000
  Mg2 Mg 0.29550 0.43396 0.72947 1.00000
  Mg3 Mg 0.79550 0.06604 0.86154 1.00000
  Mg4 Mg 0.20450 0.93396 0.13846 1.00000
  Mg5 Mg 0.93396 0.79550 0.72947 1.00000
  Mg6 Mg 0.06604 0.20450 0.27053 1.00000
  Mg7 Mg 0.43396 0.70450 0.13846 1.00000
  Mg8 Mg 0.56604 0.29550 0.86154 1.00000
  Mg9 Mg 0.00000 0.50000 0.50000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Mg11 Mg 0.79509 0.29509 0.73577 1.00000
  Mg12 Mg 0.55932 0.05932 0.26423 1.00000
  Mg13 Mg 0.70491 0.44068 0.50000 1.00000
  Mg14 Mg 0.94068 0.20491 0.50000 1.00000
  Mg15 Mg 0.20491 0.70491 0.26423 1.00000
  Mg16 Mg 0.44068 0.94068 0.73577 1.00000
  Mg17 Mg 0.05932 0.79509 0.50000 1.00000
  Mg18 Mg 0.29509 0.55932 0.50000 1.00000
  Tl1 Tl 0.30269 0.80269 0.85498 1.00000
  Tl2 Tl 0.94771 0.44771 0.14502 1.00000
  Tl3 Tl 0.19731 0.05229 0.50000 1.00000
  Tl4 Tl 0.55229 0.69731 0.50000 1.00000
  Tl5 Tl 0.69731 0.19731 0.14502 1.00000
  Tl6 Tl 0.05229 0.55229 0.85498 1.00000
  Tl7 Tl 0.44771 0.30269 0.50000 1.00000
  Tl8 Tl 0.80269 0.94771 0.50000 1.00000
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