Navigation

HEAS Data Platform · Materials Science Database

Ac3(La2Tc)2

Alexandria ALEX

Alex-ID: agm005673498 · Space group: C2/c (#15)

Basic Information

Formula
Ac3(La2Tc)2
Alex-ID
agm005673498
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
635.95
ų
Cell a
7.6986
Å
Cell b
9.1823
Å
Cell c
9.1823
Å
α angle
101.25
°
β angle
88.31
°
γ angle
88.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(La2Tc)2
Ac
6.00 · 33.3%
La
8.00 · 44.4%
Tc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
0.0201
eV/atom
Corrected total energy
-105.1726
eV
Raw total energy
-105.1726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1345_spg15

Decomposition

La4Tc Ac Tc

Computed at

2023-06-29 06:08:42.150428

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: agm005673498).

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 agm005673498
data_agm005673498
_cell_length_a     7.69860
_cell_length_b     9.18234
_cell_length_c     9.18234
_cell_angle_alpha  101.25288
_cell_angle_beta   88.31278
_cell_angle_gamma  88.31281
_cell_volume       635.94522
_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 0.77543 0.13235 0.21109 1.00000
  Ac2 Ac 0.72457 0.78891 0.86765 1.00000
  Ac3 Ac 0.22457 0.86765 0.78891 1.00000
  Ac4 Ac 0.27543 0.21109 0.13235 1.00000
  Ac5 Ac 0.25000 0.54512 0.45488 1.00000
  Ac6 Ac 0.75000 0.45488 0.54512 1.00000
  La1 La 0.41388 0.90141 0.32510 1.00000
  La2 La 0.08612 0.67490 0.09859 1.00000
  La3 La 0.58612 0.09859 0.67490 1.00000
  La4 La 0.91388 0.32510 0.90141 1.00000
  La5 La 0.13269 0.18651 0.54182 1.00000
  La6 La 0.36731 0.45818 0.81349 1.00000
  La7 La 0.86731 0.81349 0.45818 1.00000
  La8 La 0.63269 0.54182 0.18651 1.00000
  Tc1 Tc 0.43838 0.22791 0.44296 1.00000
  Tc2 Tc 0.06162 0.55704 0.77209 1.00000
  Tc3 Tc 0.56162 0.77209 0.55704 1.00000
  Tc4 Tc 0.93838 0.44296 0.22791 1.00000
Get direct link