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Pm6Ir2CBr3

Alexandria ALEX

Alex-ID: agm004627140 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Ir2CBr3
Alex-ID
agm004627140
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.29
ų
Cell a
7.0395
Å
Cell b
7.0395
Å
Cell c
7.9464
Å
α angle
98.35
°
β angle
98.35
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Ir2CBr3
Pm
6.00 · 50.0%
Ir
2.00 · 16.7%
C
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.9803
eV/atom
Corrected total energy
-72.2323
eV
Raw total energy
-72.2323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9943
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pm3CBr3 Pm4C2Br5 Pm2IrBr Pm5Ir3

Computed at

2022-06-26 19:04:56.871261

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: agm004627140).

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 agm004627140
data_agm004627140
_cell_length_a     7.03947
_cell_length_b     7.03947
_cell_length_c     7.94642
_cell_angle_alpha  98.34827
_cell_angle_beta   98.34827
_cell_angle_gamma  120.00894
_cell_volume       326.29456
_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
  Pm1 Pm 0.93943 0.62805 0.81299 1.00000
  Pm2 Pm 0.74733 0.74733 0.18737 1.00000
  Pm3 Pm 0.06057 0.37195 0.18701 1.00000
  Pm4 Pm 0.62805 0.93943 0.81299 1.00000
  Pm5 Pm 0.25267 0.25267 0.81263 1.00000
  Pm6 Pm 0.37195 0.06057 0.18701 1.00000
  Ir1 Ir 0.33264 0.66736 0.00000 1.00000
  Ir2 Ir 0.66736 0.33264 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.16163 0.83837 0.50000 1.00000
  Br2 Br 0.83837 0.16163 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
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