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Ba8HPt3I4

Alexandria ALEX

Alex-ID: agm004716082 · Space group: R-3m (#166)

Basic Information

Formula
Ba8HPt3I4
Alex-ID
agm004716082
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
632.94
ų
Cell a
9.1552
Å
Cell b
10.1960
Å
Cell c
9.1566
Å
α angle
116.69
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8HPt3I4
Ba
8.00 · 50.0%
H
1.00 · 6.3%
Pt
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-1.0641
eV/atom
Corrected total energy
-60.1113
eV
Raw total energy
-60.1113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

Ba4Pt2I BaHI Ba3Pt BaI2

Computed at

2023-02-04 02:11:43.735386

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: agm004716082).

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 agm004716082
data_agm004716082
_cell_length_a     9.15522
_cell_length_b     10.19598
_cell_length_c     9.15660
_cell_angle_alpha  116.68854
_cell_angle_beta   119.99499
_cell_angle_gamma  90.00000
_cell_volume       632.93682
_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
  Ba1 Ba 0.23356 0.69823 0.96468 1.00000
  Ba2 Ba 0.23366 0.69844 0.46731 1.00000
  Ba3 Ba 0.26601 0.29805 0.53202 1.00000
  Ba4 Ba 0.73112 0.69823 0.96468 1.00000
  Ba5 Ba 0.26888 0.30177 0.03532 1.00000
  Ba6 Ba 0.73399 0.70195 0.46798 1.00000
  Ba7 Ba 0.76634 0.30156 0.53269 1.00000
  Ba8 Ba 0.76644 0.30177 0.03532 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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