IrPt(NCl)5
Alexandria ALEXAlex-ID: agm005222882 · Space group: Pnma (#62)
Basic Information
Formula
IrPt(NCl)5
Alex-ID
agm005222882
Elements
4
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,201.00
ų
Cell a
9.1777
Å
Cell b
7.0021
Å
Cell c
18.6888
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
IrPt(NCl)5
Ir
4.00 · 8.3%
Pt
4.00 · 8.3%
N
20.00 · 41.7%
Cl
20.00 · 41.7%
Energy & Stability
Energy above hull
1.1024
eV/atom
Formation energy
0.5704
eV/atom
Corrected total energy
-216.5451
eV
Raw total energy
-216.5451
eV
Electronic Structure
Indirect band gap
0.0091
eV
Direct band gap
0.0091
eV
DOS at Fermi level
20.2220
Total magnetisation
4.0241
μB
Additional Information
Prototype ID
ABC5D5_22_spg62
Decomposition
N2Cl IrN2 IrCl3 Pt
Computed at
2024-10-14 22:20:48
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: agm005222882).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005222882
data_agm005222882
_cell_length_a 9.17774
_cell_length_b 7.00205
_cell_length_c 18.68883
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1201.00125
_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
Ir1 Ir 0.25000 0.30834 0.63384 1.00000
Ir2 Ir 0.25000 0.19166 0.13384 1.00000
Ir3 Ir 0.75000 0.69166 0.36616 1.00000
Ir4 Ir 0.75000 0.80834 0.86616 1.00000
Pt1 Pt 0.25000 0.90999 0.76401 1.00000
Pt2 Pt 0.25000 0.59001 0.26401 1.00000
Pt3 Pt 0.75000 0.09001 0.23599 1.00000
Pt4 Pt 0.75000 0.40999 0.73599 1.00000
N1 N 0.25000 0.12115 0.70363 1.00000
N2 N 0.25000 0.37885 0.20363 1.00000
N3 N 0.75000 0.87885 0.29637 1.00000
N4 N 0.75000 0.62115 0.79637 1.00000
N5 N 0.07945 0.44162 0.65998 1.00000
N6 N 0.42055 0.05838 0.15998 1.00000
N7 N 0.57945 0.55838 0.34002 1.00000
N8 N 0.92055 0.94162 0.84002 1.00000
N9 N 0.92055 0.55838 0.34002 1.00000
N10 N 0.57945 0.94162 0.84002 1.00000
N11 N 0.42055 0.44162 0.65998 1.00000
N12 N 0.07945 0.05838 0.15998 1.00000
N13 N 0.11090 0.11354 0.56401 1.00000
N14 N 0.38910 0.38646 0.06401 1.00000
N15 N 0.61090 0.88646 0.43599 1.00000
N16 N 0.88910 0.61354 0.93599 1.00000
N17 N 0.88910 0.88646 0.43599 1.00000
N18 N 0.61090 0.61354 0.93599 1.00000
N19 N 0.38910 0.11354 0.56401 1.00000
N20 N 0.11090 0.38646 0.06401 1.00000
Cl1 Cl 0.99606 0.88662 0.75565 1.00000
Cl2 Cl 0.50394 0.61338 0.25565 1.00000
Cl3 Cl 0.49606 0.11338 0.24435 1.00000
Cl4 Cl 0.00394 0.38662 0.74435 1.00000
Cl5 Cl 0.00394 0.11338 0.24435 1.00000
Cl6 Cl 0.49606 0.38662 0.74435 1.00000
Cl7 Cl 0.50394 0.88662 0.75565 1.00000
Cl8 Cl 0.99606 0.61338 0.25565 1.00000
Cl9 Cl 0.25000 0.02589 0.53222 1.00000
Cl10 Cl 0.25000 0.47411 0.03222 1.00000
Cl11 Cl 0.75000 0.97411 0.46778 1.00000
Cl12 Cl 0.75000 0.52589 0.96778 1.00000
Cl13 Cl 0.25000 0.66927 0.84516 1.00000
Cl14 Cl 0.25000 0.83073 0.34516 1.00000
Cl15 Cl 0.75000 0.33073 0.15484 1.00000
Cl16 Cl 0.75000 0.16927 0.65484 1.00000
Cl17 Cl 0.25000 0.51467 0.53399 1.00000
Cl18 Cl 0.25000 0.98533 0.03399 1.00000
Cl19 Cl 0.75000 0.48533 0.46601 1.00000
Cl20 Cl 0.75000 0.01467 0.96601 1.00000
