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Ba2Er(ZnP2)2

Alexandria ALEX

Alex-ID: agm011566422 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Er(ZnP2)2
Alex-ID
agm011566422
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.81
ų
Cell a
7.8662
Å
Cell b
7.8662
Å
Cell c
7.4082
Å
α angle
71.35
°
β angle
71.35
°
γ angle
30.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Er(ZnP2)2
Ba
2.00 · 22.2%
Er
1.00 · 11.1%
Zn
2.00 · 22.2%
P
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.9014
eV/atom
Corrected total energy
-40.7168
eV
Raw total energy
-40.7168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_490_spg2

Decomposition

Ba3(ZnP2)2 Ba(ZnP)2 ErP

Computed at

2024-05-05 06:44:36.094354

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: agm011566422).

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 agm011566422
data_agm011566422
_cell_length_a     7.86617
_cell_length_b     7.86617
_cell_length_c     7.40815
_cell_angle_alpha  71.35365
_cell_angle_beta   71.35365
_cell_angle_gamma  30.23751
_cell_volume       217.81171
_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 0.86539 0.86539 0.57015 1.00000
  Ba2 Ba 0.13461 0.13461 0.42985 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.32729 0.32729 0.98697 1.00000
  Zn2 Zn 0.67271 0.67271 0.01303 1.00000
  P1 P 0.79839 0.79839 0.18087 1.00000
  P2 P 0.20161 0.20161 0.81913 1.00000
  P3 P 0.48311 0.48311 0.75571 1.00000
  P4 P 0.51689 0.51689 0.24429 1.00000
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