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Ba2Ca4As

Alexandria ALEX

Alex-ID: agm096230133 · Space group: Pm (#6)

Basic Information

Formula
Ba2Ca4As
Alex-ID
agm096230133
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
302.41
ų
Cell a
4.3844
Å
Cell b
6.5732
Å
Cell c
10.5482
Å
α angle
84.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ca4As
Ba
2.00 · 28.6%
Ca
4.00 · 57.1%
As
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-0.3332
eV/atom
Corrected total energy
-18.8358
eV
Raw total energy
-18.8358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_18_spg139

Decomposition

Ca5As3 Ba Ca

Computed at

2025-04-10 14:57:20

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: agm096230133).

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 agm096230133
data_agm096230133
_cell_length_a     4.38437
_cell_length_b     6.57315
_cell_length_c     10.54816
_cell_angle_alpha  84.16214
_cell_angle_beta   89.99753
_cell_angle_gamma  89.99859
_cell_volume       302.41190
_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 0.99995 0.00969 0.94235 1.00000
  Ba2 Ba 0.50009 0.06172 0.58831 1.00000
  Ca1 Ca 0.49996 0.51839 0.87136 1.00000
  Ca2 Ca 0.00001 0.17913 0.27521 1.00000
  Ca3 Ca 0.00007 0.56912 0.54051 1.00000
  Ca4 Ca 0.49996 0.65436 0.22230 1.00000
  As1 As 0.99996 0.50759 0.05995 1.00000
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