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Ac7Tl3Co2

Alexandria ALEX

Alex-ID: agm003351007 · Space group: Cmmm (#65)

Basic Information

Formula
Ac7Tl3Co2
Alex-ID
agm003351007
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
415.18
ų
Cell a
5.4914
Å
Cell b
5.5387
Å
Cell c
13.9288
Å
α angle
101.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7Tl3Co2
Ac
7.00 · 58.3%
Tl
3.00 · 25.0%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.1618
eV/atom
Corrected total energy
-52.0473
eV
Raw total energy
-52.0473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
11.0160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_13_spg10

Decomposition

Ac5Tl4 Ac3TlCo AcCo

Computed at

2022-02-02 20:56:24.259486

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: agm003351007).

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 agm003351007
data_agm003351007
_cell_length_a     5.49136
_cell_length_b     5.53865
_cell_length_c     13.92880
_cell_angle_alpha  101.46798
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       415.18315
_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 0.00000 0.39802 0.79603 1.00000
  Ac2 Ac 0.00000 0.79368 0.58736 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ac4 Ac 0.00000 0.60198 0.20397 1.00000
  Ac5 Ac 0.50000 0.09768 0.19536 1.00000
  Ac6 Ac 0.50000 0.90232 0.80464 1.00000
  Ac7 Ac 0.00000 0.20632 0.41264 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.70286 0.40571 1.00000
  Tl3 Tl 0.50000 0.29714 0.59429 1.00000
  Co1 Co 0.00000 0.89850 0.79700 1.00000
  Co2 Co 0.00000 0.10150 0.20300 1.00000
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