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BaCaAc2

Alexandria ALEX

Alex-ID: agm005706171 · Space group: P2_1/m (#11)

Basic Information

Formula
BaCaAc2
Alex-ID
agm005706171
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
380.25
ų
Cell a
7.0272
Å
Cell b
4.0546
Å
Cell c
16.2926
Å
α angle
90.00
°
β angle
125.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaAc2
Ba
2.00 · 25.0%
Ca
2.00 · 25.0%
Ac
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
0.0385
eV/atom
Corrected total energy
-23.9753
eV
Raw total energy
-23.9753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3958_spg2

Decomposition

Ba Ca Ac

Computed at

2023-07-11 20:56:54.586067

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: agm005706171).

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 agm005706171
data_agm005706171
_cell_length_a     7.02719
_cell_length_b     4.05456
_cell_length_c     16.29265
_cell_angle_alpha  90.00000
_cell_angle_beta   125.00245
_cell_angle_gamma  90.00000
_cell_volume       380.24981
_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 0.23890 0.25000 0.37005 1.00000
  Ba2 Ba 0.76110 0.75000 0.62995 1.00000
  Ca1 Ca 0.74638 0.75000 0.37226 1.00000
  Ca2 Ca 0.25362 0.25000 0.62774 1.00000
  Ac1 Ac 0.57374 0.25000 0.11970 1.00000
  Ac2 Ac 0.42626 0.75000 0.88030 1.00000
  Ac3 Ac 0.07294 0.75000 0.11735 1.00000
  Ac4 Ac 0.92706 0.25000 0.88265 1.00000
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