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Ac8TcAg4

Alexandria ALEX

Alex-ID: agm097621746 · Space group: Pm (#6)

Basic Information

Formula
Ac8TcAg4
Alex-ID
agm097621746
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
452.79
ų
Cell a
5.2078
Å
Cell b
9.3813
Å
Cell c
11.1393
Å
α angle
56.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8TcAg4
Ac
8.00 · 61.5%
Tc
1.00 · 7.7%
Ag
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1278
eV/atom
Formation energy
-0.0376
eV/atom
Corrected total energy
-55.1267
eV
Raw total energy
-55.1267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_640_spg1

Decomposition

Ac Tc AcAg

Computed at

2025-06-19 17:55:14

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: agm097621746).

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 agm097621746
data_agm097621746
_cell_length_a     5.20784
_cell_length_b     9.38132
_cell_length_c     11.13927
_cell_angle_alpha  56.30379
_cell_angle_beta   90.00220
_cell_angle_gamma  90.00201
_cell_volume       452.79026
_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 0.30769 0.08809 0.15535 1.00000
  Ac2 Ac 0.30771 0.66848 0.12669 1.00000
  Ac3 Ac 0.30773 0.62524 0.78927 1.00000
  Ac4 Ac 0.30767 0.33163 0.58131 1.00000
  Ac5 Ac 0.80767 0.77205 0.48540 1.00000
  Ac6 Ac 0.80776 0.24405 0.32728 1.00000
  Ac7 Ac 0.80764 0.29334 0.85385 1.00000
  Ac8 Ac 0.80769 0.94073 0.79243 1.00000
  Tc1 Tc 0.30753 0.06132 0.90345 1.00000
  Ag1 Ag 0.80767 0.89814 0.11969 1.00000
  Ag2 Ag 0.80779 0.52215 0.99572 1.00000
  Ag3 Ag 0.80770 0.54570 0.36434 1.00000
  Ag4 Ag 0.30775 0.00907 0.50523 1.00000
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