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Ac8MgTl2

Alexandria ALEX

Alex-ID: agm005991782 · Space group: Immm (#71)

Basic Information

Formula
Ac8MgTl2
Alex-ID
agm005991782
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
438.40
ų
Cell a
5.5712
Å
Cell b
9.7069
Å
Cell c
9.8507
Å
α angle
119.52
°
β angle
106.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8MgTl2
Ac
8.00 · 72.7%
Mg
1.00 · 9.1%
Tl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
-0.0554
eV/atom
Corrected total energy
-39.8042
eV
Raw total energy
-39.8042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
12.6377
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

AcMgTl Ac5Tl3 Ac

Computed at

2023-09-27 05:43:26

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: agm005991782).

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 agm005991782
data_agm005991782
_cell_length_a     5.57117
_cell_length_b     9.70691
_cell_length_c     9.85069
_cell_angle_alpha  119.52014
_cell_angle_beta   106.42622
_cell_angle_gamma  90.00000
_cell_volume       438.39899
_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
  Ac1 Ac 0.66028 0.88315 0.32056 1.00000
  Ac2 Ac 0.33972 0.56260 0.67944 1.00000
  Ac3 Ac 0.14190 0.14190 0.28381 1.00000
  Ac4 Ac 1.00000 0.31765 0.00000 1.00000
  Ac5 Ac 0.85810 0.85810 0.71619 1.00000
  Ac6 Ac 0.66028 0.43740 0.32056 1.00000
  Ac7 Ac 0.33972 0.11685 0.67944 1.00000
  Ac8 Ac 1.00000 0.68235 1.00000 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.19299 0.69297 0.38598 1.00000
  Tl2 Tl 0.80701 0.30703 0.61402 1.00000
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