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YZrPSe

Alexandria ALEX

Alex-ID: agm005197929 · Space group: R3m (#160)

Basic Information

Formula
YZrPSe
Alex-ID
agm005197929
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
86.49
ų
Cell a
3.8313
Å
Cell b
3.8332
Å
Cell c
7.1512
Å
α angle
90.00
°
β angle
105.51
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZrPSe
Y
1.00 · 25.0%
Zr
1.00 · 25.0%
P
1.00 · 25.0%
Se
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-1.5278
eV/atom
Corrected total energy
-30.0227
eV
Raw total energy
-30.0227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
1.5168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

Zr3P2 Y5PSe5 ZrP

Computed at

2022-07-10 16:37:59.833051

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: agm005197929).

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 agm005197929
data_agm005197929
_cell_length_a     3.83132
_cell_length_b     3.83319
_cell_length_c     7.15116
_cell_angle_alpha  90.00150
_cell_angle_beta   105.51035
_cell_angle_gamma  120.01553
_cell_volume       86.49281
_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
  Y1 Y 0.49035 0.14311 0.64905 1.00000
  Zr1 Zr 0.11496 0.95544 0.08506 1.00000
  P1 P 0.31415 0.55502 0.88452 1.00000
  Se1 Se 0.95844 0.37723 0.35104 1.00000
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