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Na2Ca(USe3)2

Alexandria ALEX

Alex-ID: agm032109515 · Space group: C2/m (#12)

Basic Information

Formula
Na2Ca(USe3)2
Alex-ID
agm032109515
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.38
ų
Cell a
7.2711
Å
Cell b
7.2711
Å
Cell c
7.3842
Å
α angle
80.87
°
β angle
99.13
°
γ angle
59.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ca(USe3)2
Na
2.00 · 18.2%
Ca
1.00 · 9.1%
U
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-1.3437
eV/atom
Corrected total energy
-62.9412
eV
Raw total energy
-62.9412
eV

Electronic Structure

Indirect band gap
0.0134
eV
Direct band gap
0.0213
eV
DOS at Fermi level
10.8599
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D6_260_spg166

Decomposition

Na2USe3 CaSe USe2

Computed at

2025-02-27 11:46:52

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: agm032109515).

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 agm032109515
data_agm032109515
_cell_length_a     7.27112
_cell_length_b     7.27112
_cell_length_c     7.38423
_cell_angle_alpha  80.87487
_cell_angle_beta   99.12513
_cell_angle_gamma  59.40678
_cell_volume       318.37864
_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 0.83613 0.83613 0.00000 1.00000
  Na2 Na 0.16387 0.16387 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  U1 U 0.33495 0.33495 0.50000 1.00000
  U2 U 0.66505 0.66505 0.50000 1.00000
  Se1 Se 0.27106 0.72894 0.27288 1.00000
  Se2 Se 0.57938 0.06994 0.27570 1.00000
  Se3 Se 0.72894 0.27106 0.72712 1.00000
  Se4 Se 0.93006 0.42062 0.27570 1.00000
  Se5 Se 0.42062 0.93006 0.72430 1.00000
  Se6 Se 0.06994 0.57938 0.72430 1.00000
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