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ZrIr2Se

Alexandria ALEX

Alex-ID: agm002019718 · Space group: P1 (#1)

Basic Information

Formula
ZrIr2Se
Alex-ID
agm002019718
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
137.47
ų
Cell a
4.9775
Å
Cell b
5.1150
Å
Cell c
5.8052
Å
α angle
85.83
°
β angle
87.18
°
γ angle
68.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrIr2Se
Zr
2.00 · 25.0%
Ir
4.00 · 50.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3906
eV/atom
Formation energy
-0.4627
eV/atom
Corrected total energy
-63.2233
eV
Raw total energy
-63.2233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0968
eV
DOS at Fermi level
4.3312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4686_spg2

Decomposition

ZrIr3 ZrSe2 Ir

Computed at

2021-11-13 06:58:44.346364

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: agm002019718).

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 agm002019718
data_agm002019718
_cell_length_a     4.97749
_cell_length_b     5.11498
_cell_length_c     5.80525
_cell_angle_alpha  85.83361
_cell_angle_beta   87.17522
_cell_angle_gamma  68.88577
_cell_volume       137.47053
_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 0.16010 0.73443 0.41856 1.00000
  Zr2 Zr 0.59236 0.36718 0.91024 1.00000
  Ir1 Ir 0.11080 0.83666 0.93846 1.00000
  Ir2 Ir 0.08157 0.33127 0.15025 1.00000
  Ir3 Ir 0.63438 0.86217 0.69699 1.00000
  Ir4 Ir 0.60950 0.86175 0.16091 1.00000
  Se1 Se 0.67552 0.24005 0.38841 1.00000
  Se2 Se 0.13534 0.27764 0.71976 1.00000
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