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ZrScSe

Alexandria ALEX

Alex-ID: agm002017346 · Space group: Immm (#71)

Basic Information

Formula
ZrScSe
Alex-ID
agm002017346
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
251.32
ų
Cell a
3.5054
Å
Cell b
5.7968
Å
Cell c
12.3684
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrScSe
Zr
4.00 · 33.3%
Sc
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1443
eV/atom
Formation energy
-0.9383
eV/atom
Corrected total energy
-84.7412
eV
Raw total energy
-84.7412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
8.6049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2792_spg12

Decomposition

ScSe Zr

Computed at

2021-11-13 05:07:28.711294

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: agm002017346).

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 agm002017346
data_agm002017346
_cell_length_a     3.50537
_cell_length_b     5.79680
_cell_length_c     12.36839
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.32465
_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
  Zr1 Zr 0.00000 0.25828 0.50000 1.00000
  Zr2 Zr 0.00000 0.74172 0.50000 1.00000
  Zr3 Zr 0.50000 0.75828 0.00000 1.00000
  Zr4 Zr 0.50000 0.24172 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.19485 1.00000
  Sc2 Sc 0.00000 0.00000 0.80515 1.00000
  Sc3 Sc 0.50000 0.50000 0.69485 1.00000
  Sc4 Sc 0.50000 0.50000 0.30515 1.00000
  Se1 Se 0.50000 0.00000 0.63642 1.00000
  Se2 Se 0.50000 0.00000 0.36358 1.00000
  Se3 Se 0.00000 0.50000 0.13642 1.00000
  Se4 Se 0.00000 0.50000 0.86358 1.00000
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