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Ba2Nd(CdP2)2

Alexandria ALEX

Alex-ID: agm011593897 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Nd(CdP2)2
Alex-ID
agm011593897
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.71
ų
Cell a
8.2209
Å
Cell b
8.2209
Å
Cell c
7.5284
Å
α angle
71.09
°
β angle
71.09
°
γ angle
30.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Nd(CdP2)2
Ba
2.00 · 22.2%
Nd
1.00 · 11.1%
Cd
2.00 · 22.2%
P
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-0.8139
eV/atom
Corrected total energy
-39.4292
eV
Raw total energy
-39.4292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_490_spg2

Decomposition

Ba3P4 Ba(CdP)2 Ba2CdP2 NdP

Computed at

2024-05-05 06:38:36.153261

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: agm011593897).

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 agm011593897
data_agm011593897
_cell_length_a     8.22092
_cell_length_b     8.22092
_cell_length_c     7.52842
_cell_angle_alpha  71.09126
_cell_angle_beta   71.09126
_cell_angle_gamma  30.42745
_cell_volume       242.71342
_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 0.13386 0.13386 0.43248 1.00000
  Ba2 Ba 0.86614 0.86614 0.56752 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.67165 0.67165 0.01008 1.00000
  Cd2 Cd 0.32835 0.32835 0.98992 1.00000
  P1 P 0.20457 0.20457 0.79709 1.00000
  P2 P 0.79543 0.79543 0.20291 1.00000
  P3 P 0.51125 0.51125 0.25939 1.00000
  P4 P 0.48875 0.48875 0.74061 1.00000
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