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BaCa(CO3)2

Alexandria ALEX

Alex-ID: agm003239672 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
BaCa(CO3)2
Alex-ID
agm003239672
Elements
4
Sites
30
Space group
P321 (#150)
Crystal system
trigonal
Volume
417.60
ų
Cell a
8.7816
Å
Cell b
8.7816
Å
Cell c
6.2532
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa(CO3)2
Ba
3.00 · 10.0%
C
6.00 · 20.0%
Ca
3.00 · 10.0%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-2.6751
eV/atom
Corrected total energy
-236.6174
eV
Raw total energy
-223.9761
eV

Electronic Structure

Indirect band gap
4.1127
eV
Direct band gap
4.1367
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_184_spg150

Decomposition

CaCO3 BaCO3

Computed at

2021-12-15 01:56:28.406391

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: agm003239672).

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 agm003239672
data_agm003239672
_cell_length_a     8.78156
_cell_length_b     8.78156
_cell_length_c     6.25317
_cell_angle_alpha  89.99858
_cell_angle_beta   90.00141
_cell_angle_gamma  120.00210
_cell_volume       417.60467
_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 0.68695 0.00003 0.00001 1.00000
  Ba2 Ba 0.00003 0.68695 0.99999 1.00000
  Ba3 Ba 0.31306 0.31306 1.00000 1.00000
  C1 C 0.33337 0.66669 0.35350 1.00000
  C2 C 0.66669 0.33337 0.64650 1.00000
  C3 C 0.33337 0.66671 0.81284 1.00000
  C4 C 0.66671 0.33337 0.18716 1.00000
  C5 C 0.00004 0.00003 0.26570 1.00000
  C6 C 0.00003 0.00004 0.73430 1.00000
  Ca1 Ca 0.36017 0.00003 0.49998 1.00000
  Ca2 Ca 0.00003 0.36017 0.50002 1.00000
  Ca3 Ca 0.63990 0.63990 0.50000 1.00000
  O1 O 0.18947 0.67485 0.35728 1.00000
  O2 O 0.32519 0.51463 0.35729 1.00000
  O3 O 0.48543 0.81059 0.35729 1.00000
  O4 O 0.67485 0.18947 0.64272 1.00000
  O5 O 0.51463 0.32519 0.64271 1.00000
  O6 O 0.81059 0.48543 0.64271 1.00000
  O7 O 0.17910 0.52528 0.81587 1.00000
  O8 O 0.47479 0.65386 0.81588 1.00000
  O9 O 0.34623 0.82098 0.81588 1.00000
  O10 O 0.52528 0.17910 0.18413 1.00000
  O11 O 0.65386 0.47479 0.18412 1.00000
  O12 O 0.82098 0.34623 0.18412 1.00000
  O13 O 0.15009 0.00440 0.25908 1.00000
  O14 O 0.99567 0.14570 0.25918 1.00000
  O15 O 0.85437 0.84998 0.25914 1.00000
  O16 O 0.00440 0.15009 0.74092 1.00000
  O17 O 0.14570 0.99567 0.74082 1.00000
  O18 O 0.84998 0.85437 0.74086 1.00000
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