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NaAc3(LaSe3)2

Alexandria ALEX

Alex-ID: agm004605877 · Space group: C2/m (#12)

Basic Information

Formula
NaAc3(LaSe3)2
Alex-ID
agm004605877
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.99
ų
Cell a
7.6190
Å
Cell b
7.6190
Å
Cell c
7.5884
Å
α angle
99.65
°
β angle
99.65
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAc3(LaSe3)2
Na
1.00 · 8.3%
Ac
3.00 · 25.0%
La
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-1.8506
eV/atom
Corrected total energy
-66.6498
eV
Raw total energy
-66.6498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0351
eV
DOS at Fermi level
6.1524
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaLa3Se4 NaAc3Se4 AcLa4Se5

Computed at

2022-06-28 01:48:09.554405

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: agm004605877).

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 agm004605877
data_agm004605877
_cell_length_a     7.61901
_cell_length_b     7.61901
_cell_length_c     7.58839
_cell_angle_alpha  99.65269
_cell_angle_beta   99.65269
_cell_angle_gamma  120.09465
_cell_volume       358.98596
_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 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.16595 0.83405 0.50000 1.00000
  Ac2 Ac 0.83405 0.16595 0.50000 1.00000
  Ac3 Ac 0.50000 0.50000 0.50000 1.00000
  La1 La 0.33409 0.66591 0.00000 1.00000
  La2 La 0.66591 0.33409 0.00000 1.00000
  Se1 Se 0.92050 0.58968 0.76074 1.00000
  Se2 Se 0.74935 0.74935 0.23688 1.00000
  Se3 Se 0.07950 0.41032 0.23926 1.00000
  Se4 Se 0.58968 0.92050 0.76074 1.00000
  Se5 Se 0.25065 0.25065 0.76312 1.00000
  Se6 Se 0.41032 0.07950 0.23926 1.00000
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