Navigation

HEAS Data Platform · Materials Science Database

BaCdP

Alexandria ALEX

Alex-ID: agm005690796 · Space group: Pnma (#62)

Basic Information

Formula
BaCdP
Alex-ID
agm005690796
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
370.58
ų
Cell a
4.7334
Å
Cell b
7.8997
Å
Cell c
9.9108
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCdP
Ba
4.00 · 33.3%
Cd
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.6600
eV/atom
Corrected total energy
-40.9446
eV
Raw total energy
-40.9446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
5.6248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7577_spg62

Decomposition

BaCd11 Ba2CdP2 Ba(CdP)2

Computed at

2023-06-18 05:55:02.835389

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: agm005690796).

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 agm005690796
data_agm005690796
_cell_length_a     4.73335
_cell_length_b     7.89967
_cell_length_c     9.91082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.58468
_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 0.25000 0.36507 0.14635 1.00000
  Ba2 Ba 0.75000 0.63493 0.85365 1.00000
  Ba3 Ba 0.75000 0.13493 0.64635 1.00000
  Ba4 Ba 0.25000 0.86507 0.35365 1.00000
  Cd1 Cd 0.25000 0.51857 0.59523 1.00000
  Cd2 Cd 0.75000 0.48143 0.40477 1.00000
  Cd3 Cd 0.75000 0.98143 0.09523 1.00000
  Cd4 Cd 0.25000 0.01857 0.90477 1.00000
  P1 P 0.25000 0.84150 0.68073 1.00000
  P2 P 0.75000 0.15850 0.31927 1.00000
  P3 P 0.75000 0.65850 0.18073 1.00000
  P4 P 0.25000 0.34150 0.81927 1.00000
Get direct link