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BaZr2C

Alexandria ALEX

Alex-ID: agm002809969 · Space group: Fd-3m (#227)

Basic Information

Formula
BaZr2C
Alex-ID
agm002809969
Elements
3
Sites
8
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
243.32
ų
Cell a
7.0059
Å
Cell b
7.0059
Å
Cell c
7.0084
Å
α angle
60.01
°
β angle
60.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZr2C
C
2.00 · 25.0%
Ba
2.00 · 25.0%
Zr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7536
eV/atom
Formation energy
0.2881
eV/atom
Corrected total energy
-54.1814
eV
Raw total energy
-54.1814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6339
Total magnetisation
1.1929
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Zr2C Ba

Computed at

2016-12-12 06:17:07

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: agm002809969).

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 agm002809969
data_agm002809969
_cell_length_a     7.00586
_cell_length_b     7.00586
_cell_length_c     7.00840
_cell_angle_alpha  60.01200
_cell_angle_beta   60.01200
_cell_angle_gamma  90.00000
_cell_volume       243.32344
_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
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.37464 0.12500 0.25000 1.00000
  Zr2 Zr 0.37536 0.62500 0.25000 1.00000
  Zr3 Zr 0.37500 0.62536 0.75000 1.00000
  Zr4 Zr 0.87500 0.62464 0.75000 1.00000
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