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NaAc3Tc

Alexandria ALEX

Alex-ID: agm005802135 · Space group: Fmmm (#69)

Basic Information

Formula
NaAc3Tc
Alex-ID
agm005802135
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
364.44
ų
Cell a
6.6472
Å
Cell b
6.6472
Å
Cell c
9.8518
Å
α angle
100.80
°
β angle
100.80
°
γ angle
116.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAc3Tc
Na
2.00 · 20.0%
Ac
6.00 · 60.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
0.1524
eV/atom
Corrected total energy
-46.4967
eV
Raw total energy
-46.4967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
11.4445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3515_spg2

Decomposition

Na Ac Tc

Computed at

2023-07-04 20:56:27.784427

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: agm005802135).

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 agm005802135
data_agm005802135
_cell_length_a     6.64723
_cell_length_b     6.64723
_cell_length_c     9.85182
_cell_angle_alpha  100.79829
_cell_angle_beta   100.80199
_cell_angle_gamma  116.39535
_cell_volume       364.44464
_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
  Na1 Na 0.70572 0.20572 0.50000 1.00000
  Na2 Na 0.29428 0.79428 0.50000 1.00000
  Ac1 Ac 0.29944 0.79944 0.09888 1.00000
  Ac2 Ac 0.70056 0.20056 0.90112 1.00000
  Ac3 Ac 0.05755 0.18949 0.24704 1.00000
  Ac4 Ac 0.94245 0.81051 0.75296 1.00000
  Ac5 Ac 0.68950 0.55752 0.24703 1.00000
  Ac6 Ac 0.31050 0.44248 0.75297 1.00000
  Tc1 Tc 0.24999 0.24999 0.00000 1.00000
  Tc2 Tc 0.75001 0.75001 1.00000 1.00000
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