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Ba2Ca2Ac2Rh

Alexandria ALEX

Alex-ID: agm019080199 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Ca2Ac2Rh
Alex-ID
agm019080199
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.48
ų
Cell a
9.1386
Å
Cell b
9.1386
Å
Cell c
8.5220
Å
α angle
76.84
°
β angle
103.16
°
γ angle
152.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ca2Ac2Rh
Ba
2.00 · 28.6%
Ca
2.00 · 28.6%
Ac
2.00 · 28.6%
Rh
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.2291
eV/atom
Corrected total energy
-25.0218
eV
Raw total energy
-25.0218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7776
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2D2_51_spg12

Decomposition

BaAc2Rh Ba Ca

Computed at

2025-06-09 02:25:24

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: agm019080199).

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 agm019080199
data_agm019080199
_cell_length_a     9.13858
_cell_length_b     9.13858
_cell_length_c     8.52200
_cell_angle_alpha  76.84444
_cell_angle_beta   103.15556
_cell_angle_gamma  152.59365
_cell_volume       318.48007
_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 0.83831 0.16169 0.91478 1.00000
  Ba2 Ba 0.16169 0.83831 0.08522 1.00000
  Ca1 Ca 0.83316 0.16684 0.42096 1.00000
  Ca2 Ca 0.16684 0.83316 0.57904 1.00000
  Ac1 Ac 0.49866 0.50134 0.27108 1.00000
  Ac2 Ac 0.50134 0.49866 0.72892 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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