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Ac(Ga2Tc)4

Alexandria ALEX

Alex-ID: agm097976091 · Space group: Amm2 (#38)

Basic Information

Formula
Ac(Ga2Tc)4
Alex-ID
agm097976091
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
247.15
ų
Cell a
4.3776
Å
Cell b
7.8855
Å
Cell c
8.1735
Å
α angle
118.84
°
β angle
90.02
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Ga2Tc)4
Ac
1.00 · 7.7%
Ga
8.00 · 61.5%
Tc
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1317
eV/atom
Formation energy
-0.1868
eV/atom
Corrected total energy
-72.2349
eV
Raw total energy
-72.2349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_444_spg2

Decomposition

GaTc2 Ga4Tc Ac3Ga8

Computed at

2025-06-15 12:06:23

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: agm097976091).

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 agm097976091
data_agm097976091
_cell_length_a     4.37757
_cell_length_b     7.88550
_cell_length_c     8.17353
_cell_angle_alpha  118.83842
_cell_angle_beta   90.01644
_cell_angle_gamma  89.99499
_cell_volume       247.15393
_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 0.50013 0.90508 0.84607 1.00000
  Ga1 Ga 0.50004 0.16113 0.60745 1.00000
  Ga2 Ga 0.99989 0.22684 0.84618 1.00000
  Ga3 Ga 0.00022 0.61109 0.50219 1.00000
  Ga4 Ga 0.49999 0.28326 0.35230 1.00000
  Ga5 Ga 0.49979 0.39985 0.08470 1.00000
  Ga6 Ga 0.00049 0.56781 0.84623 1.00000
  Ga7 Ga 0.99988 0.95514 0.19022 1.00000
  Ga8 Ga 0.49987 0.77713 0.33986 1.00000
  Tc1 Tc 0.99987 0.27703 0.18346 1.00000
  Tc2 Tc 0.99996 0.93969 0.50889 1.00000
  Tc3 Tc 0.99976 0.60774 0.16578 1.00000
  Tc4 Tc 0.00011 0.28822 0.52666 1.00000
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