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K2BaBeP2

Alexandria ALEX

Alex-ID: agm004751007 · Space group: Ibam (#72)

Basic Information

Formula
K2BaBeP2
Alex-ID
agm004751007
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
350.05
ų
Cell a
7.3683
Å
Cell b
6.8348
Å
Cell c
8.5776
Å
α angle
113.49
°
β angle
115.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BaBeP2
K
4.00 · 33.3%
Ba
2.00 · 16.7%
Be
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2187
eV/atom
Formation energy
-0.3594
eV/atom
Corrected total energy
-41.6590
eV
Raw total energy
-41.6590
eV

Electronic Structure

Indirect band gap
0.3602
eV
Direct band gap
0.3602
eV
DOS at Fermi level
-0.0280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_290_spg72

Decomposition

K4BeP2 Ba4P3 KBeP K

Computed at

2022-07-11 18:54:12.140437

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: agm004751007).

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 agm004751007
data_agm004751007
_cell_length_a     7.36827
_cell_length_b     6.83476
_cell_length_c     8.57761
_cell_angle_alpha  113.49067
_cell_angle_beta   115.43346
_cell_angle_gamma  89.99950
_cell_volume       350.05238
_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
  K1 K 0.50200 0.18571 0.37147 1.00000
  K2 K 0.49800 0.81429 0.62853 1.00000
  K3 K 0.13058 0.31428 0.62856 1.00000
  K4 K 0.86942 0.68572 0.37144 1.00000
  Ba1 Ba 1.00000 0.75001 0.00000 1.00000
  Ba2 Ba 0.00000 0.24999 1.00000 1.00000
  Be1 Be 0.50001 0.75003 0.99998 1.00000
  Be2 Be 0.49999 0.24997 0.00002 1.00000
  P1 P 0.75003 0.07601 0.15196 1.00000
  P2 P 0.40189 0.57598 0.15192 1.00000
  P3 P 0.59811 0.42402 0.84808 1.00000
  P4 P 0.24997 0.92399 0.84804 1.00000
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