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MgTl2AgI5

Alexandria ALEX

Alex-ID: agm005160944 · Space group: Cmc2_1 (#36)

Basic Information

Formula
MgTl2AgI5
Alex-ID
agm005160944
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
693.50
ų
Cell a
4.4816
Å
Cell b
10.6095
Å
Cell c
14.9220
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTl2AgI5
Mg
2.00 · 11.1%
Tl
4.00 · 22.2%
Ag
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.6765
eV/atom
Corrected total energy
-46.0342
eV
Raw total energy
-46.0342
eV

Electronic Structure

Indirect band gap
2.2029
eV
Direct band gap
2.5706
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_221_spg36

Decomposition

TlI MgI2 AgI

Computed at

2023-01-16 04:57:56.948067

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: agm005160944).

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 agm005160944
data_agm005160944
_cell_length_a     4.48163
_cell_length_b     10.60947
_cell_length_c     14.92203
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.19322
_cell_volume       693.50351
_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 0.78729 0.57459 0.52350 1.00000
  Mg2 Mg 0.21271 0.42541 0.02350 1.00000
  Tl1 Tl 0.87044 0.74089 0.81243 1.00000
  Tl2 Tl 0.10849 0.21697 0.67630 1.00000
  Tl3 Tl 0.12956 0.25911 0.31243 1.00000
  Tl4 Tl 0.89151 0.78303 0.17630 1.00000
  Ag1 Ag 0.56063 0.12127 0.93549 1.00000
  Ag2 Ag 0.43937 0.87873 0.43549 1.00000
  I1 I 0.35313 0.70627 0.00371 1.00000
  I2 I 0.70282 0.40564 0.88862 1.00000
  I3 I 0.49619 0.99237 0.77457 1.00000
  I4 I 0.27864 0.55729 0.65876 1.00000
  I5 I 0.92848 0.85697 0.55059 1.00000
  I6 I 0.64687 0.29373 0.50371 1.00000
  I7 I 0.29718 0.59436 0.38862 1.00000
  I8 I 0.50381 0.00763 0.27457 1.00000
  I9 I 0.72136 0.44271 0.15876 1.00000
  I10 I 0.07152 0.14303 0.05059 1.00000
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