Navigation

HEAS Data Platform · Materials Science Database

Cd8P4Br

Alexandria ALEX

Alex-ID: agm098080355 · Space group: P1 (#1)

Basic Information

Formula
Cd8P4Br
Alex-ID
agm098080355
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
336.87
ų
Cell a
4.1260
Å
Cell b
10.3005
Å
Cell c
9.7353
Å
α angle
124.92
°
β angle
96.64
°
γ angle
84.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd8P4Br
Cd
8.00 · 61.5%
P
4.00 · 30.8%
Br
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
-0.0010
eV/atom
Corrected total energy
-30.7139
eV
Raw total energy
-30.7139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_148_spg12

Decomposition

Cd4P2Br3 CdP2 Cd

Computed at

2025-06-18 03:07:17

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: agm098080355).

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 agm098080355
data_agm098080355
_cell_length_a     4.12602
_cell_length_b     10.30049
_cell_length_c     9.73529
_cell_angle_alpha  124.91639
_cell_angle_beta   96.64140
_cell_angle_gamma  84.94794
_cell_volume       336.87240
_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
  Cd1 Cd 0.16362 0.59783 0.87429 1.00000
  Cd2 Cd 0.22906 0.06371 0.64843 1.00000
  Cd3 Cd 0.71450 0.71648 0.28093 1.00000
  Cd4 Cd 0.68424 0.50897 0.39125 1.00000
  Cd5 Cd 0.28261 0.80054 0.71497 1.00000
  Cd6 Cd 0.72121 0.30756 0.56860 1.00000
  Cd7 Cd 0.63812 0.00936 0.25527 1.00000
  Cd8 Cd 0.55399 0.37534 0.03608 1.00000
  P1 P 0.15869 0.81367 0.18195 1.00000
  P2 P 0.99484 0.34085 0.84519 1.00000
  P3 P 0.73464 0.88029 0.60389 1.00000
  P4 P 0.23111 0.49306 0.56257 1.00000
  Br1 Br 0.39337 0.09235 0.03657 1.00000
Get direct link