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Ba8Ca4Pm

Alexandria ALEX

Alex-ID: agm097735535 · Space group: Cm (#8)

Basic Information

Formula
Ba8Ca4Pm
Alex-ID
agm097735535
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
698.72
ų
Cell a
4.2289
Å
Cell b
13.7120
Å
Cell c
14.0181
Å
α angle
60.73
°
β angle
81.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Ca4Pm
Ba
8.00 · 61.5%
Ca
4.00 · 30.8%
Pm
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
0.0929
eV/atom
Corrected total energy
-26.9336
eV
Raw total energy
-26.9336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7529
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

Ba Ca Pm

Computed at

2025-06-02 14:13:53

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: agm097735535).

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 agm097735535
data_agm097735535
_cell_length_a     4.22891
_cell_length_b     13.71195
_cell_length_c     14.01808
_cell_angle_alpha  60.73119
_cell_angle_beta   81.45110
_cell_angle_gamma  89.99868
_cell_volume       698.71733
_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 0.73275 0.15106 0.17528 1.00000
  Ba2 Ba 0.73221 0.67300 0.17576 1.00000
  Ba3 Ba 0.77402 0.65418 0.69212 1.00000
  Ba4 Ba 0.52874 0.20183 0.59646 1.00000
  Ba5 Ba 0.56744 0.80693 0.38604 1.00000
  Ba6 Ba 0.22105 0.35403 0.29147 1.00000
  Ba7 Ba 0.37881 0.32378 0.84464 1.00000
  Ba8 Ba 0.37834 0.83181 0.84497 1.00000
  Ca1 Ca 0.87054 0.06342 0.87370 1.00000
  Ca2 Ca 0.93535 0.50271 0.99456 1.00000
  Ca3 Ca 0.06682 0.49774 0.50776 1.00000
  Ca4 Ca 0.06690 0.99457 0.50774 1.00000
  Pm1 Pm 0.24705 0.94493 0.10949 1.00000
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