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Y3(MgTl)4

Alexandria ALEX

Alex-ID: agm009746451 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Y3(MgTl)4
Alex-ID
agm009746451
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
286.46
ų
Cell a
15.6405
Å
Cell b
15.6405
Å
Cell c
15.6405
Å
α angle
166.75
°
β angle
160.93
°
γ angle
23.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(MgTl)4
Y
3.00 · 27.3%
Mg
4.00 · 36.4%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1248
eV/atom
Formation energy
-0.1719
eV/atom
Corrected total energy
-37.1238
eV
Raw total energy
-37.1238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

YMgTl2 Mg2Tl YMgTl

Computed at

2024-07-18 23:17:43.760959

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: agm009746451).

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 agm009746451
data_agm009746451
_cell_length_a     15.64046
_cell_length_b     15.64046
_cell_length_c     15.64046
_cell_angle_alpha  166.74759
_cell_angle_beta   160.93370
_cell_angle_gamma  23.29067
_cell_volume       286.45551
_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
  Y1 Y 0.64022 0.64022 0.00000 1.00000
  Y2 Y 0.35978 0.35978 0.00000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.54661 0.04661 0.50000 1.00000
  Mg2 Mg 0.45339 0.95339 0.50000 1.00000
  Mg3 Mg 0.81375 0.81375 0.00000 1.00000
  Mg4 Mg 0.18625 0.18625 0.00000 1.00000
  Tl1 Tl 0.09309 0.09309 0.00000 1.00000
  Tl2 Tl 0.26627 0.76627 0.50000 1.00000
  Tl3 Tl 0.73373 0.23373 0.50000 1.00000
  Tl4 Tl 0.90691 0.90691 0.00000 1.00000
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