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BPIrC2

Alexandria ALEX

Alex-ID: agm002086751 · Space group: Cm (#8)

Basic Information

Formula
BPIrC2
Alex-ID
agm002086751
Elements
4
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
57.78
ų
Cell a
2.8221
Å
Cell b
3.7994
Å
Cell c
5.8297
Å
α angle
86.49
°
β angle
90.05
°
γ angle
67.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BPIrC2
P
1.00 · 20.0%
C
2.00 · 40.0%
Ir
1.00 · 20.0%
B
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6300
eV/atom
Formation energy
0.3551
eV/atom
Corrected total energy
-37.6208
eV
Raw total energy
-37.6208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0860
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_229_spg8

Decomposition

B6P P2Ir C BIr

Computed at

2021-09-26 05:49:36

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: agm002086751).

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 agm002086751
data_agm002086751
_cell_length_a     2.82207
_cell_length_b     3.79937
_cell_length_c     5.82972
_cell_angle_alpha  86.48945
_cell_angle_beta   90.04863
_cell_angle_gamma  67.89213
_cell_volume       57.78331
_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
  P1 P 0.75663 0.23225 0.51716 1.00000
  C1 C 0.98036 0.78817 0.97512 1.00000
  C2 C 0.16333 0.41931 0.92633 1.00000
  Ir1 Ir 0.02845 0.68507 0.32681 1.00000
  B1 B 0.77057 0.20992 0.87392 1.00000
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