Sr(YbSe2)2

Alexandria ALEX

Alex-ID: agm005290856 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Sr(YbSe2)2

Alex-ID

agm005290856

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

775.53

Å³

Cell a

4.2051

Cell b

12.1690

Cell c

15.1553

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr(YbSe2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0818

eV/atom

Formation energy

-1.6628

eV/atom

Corrected total energy

-121.3735

Raw total energy

-121.3735

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0005

DOS at Fermi level

96.2336

Total magnetisation

-0.4783

μB

Additional Information

Prototype ID

AB2C4_7_spg62

Decomposition

YbSe Se SrSe

Computed at

2024-10-09 07:09:28

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: agm005290856).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005290856
data_agm005290856
_cell_length_a     4.20513
_cell_length_b     12.16900
_cell_length_c     15.15529
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       775.53045
_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
  Sr1 Sr 0.75000 0.73774 0.16861 1.00000
  Sr2 Sr 0.75000 0.23774 0.33139 1.00000
  Sr3 Sr 0.25000 0.26226 0.83139 1.00000
  Sr4 Sr 0.25000 0.76226 0.66861 1.00000
  Yb1 Yb 0.75000 0.06463 0.10805 1.00000
  Yb2 Yb 0.75000 0.56463 0.39195 1.00000
  Yb3 Yb 0.25000 0.93537 0.89195 1.00000
  Yb4 Yb 0.25000 0.43537 0.60805 1.00000
  Yb5 Yb 0.75000 0.08542 0.59878 1.00000
  Yb6 Yb 0.75000 0.58542 0.90122 1.00000
  Yb7 Yb 0.25000 0.91458 0.40122 1.00000
  Yb8 Yb 0.25000 0.41458 0.09878 1.00000
  Se1 Se 0.75000 0.29750 0.67734 1.00000
  Se2 Se 0.75000 0.79750 0.82266 1.00000
  Se3 Se 0.25000 0.70250 0.32266 1.00000
  Se4 Se 0.25000 0.20250 0.17734 1.00000
  Se5 Se 0.75000 0.36538 0.97283 1.00000
  Se6 Se 0.75000 0.86538 0.52717 1.00000
  Se7 Se 0.25000 0.63462 0.02717 1.00000
  Se8 Se 0.25000 0.13462 0.47283 1.00000
  Se9 Se 0.75000 0.47398 0.21640 1.00000
  Se10 Se 0.75000 0.97398 0.28360 1.00000
  Se11 Se 0.25000 0.52602 0.78360 1.00000
  Se12 Se 0.25000 0.02602 0.71640 1.00000
  Se13 Se 0.75000 0.09626 0.91965 1.00000
  Se14 Se 0.75000 0.59626 0.58035 1.00000
  Se15 Se 0.25000 0.90374 0.08035 1.00000
  Se16 Se 0.25000 0.40374 0.41965 1.00000

Get direct link