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NiHPt2Se5

Alexandria ALEX

Alex-ID: agm007107873 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
NiHPt2Se5
Alex-ID
agm007107873
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
351.86
ų
Cell a
8.1457
Å
Cell b
8.1457
Å
Cell c
12.2188
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiHPt2Se5
Ni
2.00 · 11.1%
H
2.00 · 11.1%
Pt
4.00 · 22.2%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2443
eV/atom
Formation energy
-0.0885
eV/atom
Corrected total energy
-78.8989
eV
Raw total energy
-78.8989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

H2PtSe2 Ni3Se2 Ni3Se4 PtSe2

Computed at

2024-07-10 02:15:09.015741

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: agm007107873).

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 agm007107873
data_agm007107873
_cell_length_a     8.14573
_cell_length_b     8.14573
_cell_length_c     12.21883
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.27922
_cell_volume       351.85591
_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
  Ni1 Ni 0.27011 0.72989 0.47015 1.00000
  Ni2 Ni 0.72989 0.27011 0.97015 1.00000
  H1 H 0.39054 0.60946 0.97976 1.00000
  H2 H 0.60946 0.39054 0.47976 1.00000
  Pt1 Pt 0.16223 0.83777 0.27735 1.00000
  Pt2 Pt 0.98013 0.01987 0.35323 1.00000
  Pt3 Pt 0.83777 0.16223 0.77735 1.00000
  Pt4 Pt 0.01987 0.98013 0.85323 1.00000
  Se1 Se 0.58259 0.41741 0.96177 1.00000
  Se2 Se 0.24088 0.75912 0.09907 1.00000
  Se3 Se 0.54463 0.45537 0.22740 1.00000
  Se4 Se 0.77409 0.22591 0.32646 1.00000
  Se5 Se 0.11578 0.88422 0.48084 1.00000
  Se6 Se 0.41741 0.58259 0.46177 1.00000
  Se7 Se 0.75912 0.24088 0.59907 1.00000
  Se8 Se 0.45537 0.54463 0.72740 1.00000
  Se9 Se 0.22591 0.77409 0.82646 1.00000
  Se10 Se 0.88422 0.11578 0.98084 1.00000
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