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Ba5Ce2Zn

Alexandria ALEX

Alex-ID: agm012974875 · Space group: Cmcm (#63)

Basic Information

Formula
Ba5Ce2Zn
Alex-ID
agm012974875
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
729.20
ų
Cell a
7.6496
Å
Cell b
7.6496
Å
Cell c
23.2626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Ce2Zn
Ba
10.00 · 62.5%
Ce
4.00 · 25.0%
Zn
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1787
eV/atom
Formation energy
0.1220
eV/atom
Corrected total energy
-43.5667
eV
Raw total energy
-43.5667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
32.5038
Total magnetisation
1.6351
μB

Additional Information

Prototype ID

AB2C5_1028_spg12

Decomposition

CeZn Ba Ce

Computed at

2024-07-14 19:45:30.403111

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: agm012974875).

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 agm012974875
data_agm012974875
_cell_length_a     7.64963
_cell_length_b     7.64963
_cell_length_c     23.26262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.60959
_cell_volume       729.20356
_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 0.25222 0.74778 0.84493 1.00000
  Ba2 Ba 0.25222 0.74778 0.65507 1.00000
  Ba3 Ba 0.47640 0.52360 0.41260 1.00000
  Ba4 Ba 0.47640 0.52360 0.08740 1.00000
  Ba5 Ba 0.03339 0.96661 0.25000 1.00000
  Ba6 Ba 0.96661 0.03339 0.75000 1.00000
  Ba7 Ba 0.52360 0.47640 0.58740 1.00000
  Ba8 Ba 0.52360 0.47640 0.91260 1.00000
  Ba9 Ba 0.74778 0.25222 0.15507 1.00000
  Ba10 Ba 0.74778 0.25222 0.34493 1.00000
  Ce1 Ce 0.19579 0.80421 0.48973 1.00000
  Ce2 Ce 0.19579 0.80421 0.01027 1.00000
  Ce3 Ce 0.80421 0.19579 0.51027 1.00000
  Ce4 Ce 0.80421 0.19579 0.98973 1.00000
  Zn1 Zn 0.64295 0.35705 0.75000 1.00000
  Zn2 Zn 0.35705 0.64295 0.25000 1.00000
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