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CaB2C

Alexandria ALEX

Alex-ID: agm002136751 · Space group: P4_2/mbc (#135)

Alexandria Database API

Basic Information

Formula
CaB2C
Alex-ID
agm002136751
Elements
3
Sites
32
Space group
P4_2/mbc (#135)
Crystal system
tetragonal
Volume
357.08
ų
Cell a
6.7693
Å
Cell b
6.7693
Å
Cell c
7.7924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaB2C
Ca
8.00 · 25.0%
B
16.00 · 50.0%
C
8.00 · 25.0%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-0.2646
eV/atom
Corrected total energy
-205.1140
eV
Raw total energy
-205.1140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_203_spg135

Decomposition

Ca(BC)2 Ca CaB4

Computed at

2023-03-24 07:13:43.733627

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: agm002136751).

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 agm002136751
data_agm002136751
_cell_length_a     6.76930
_cell_length_b     6.76930
_cell_length_c     7.79244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.07612
_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
  Ca1 Ca 0.31453 0.81453 0.75000 1.00000
  Ca2 Ca 0.18547 0.31453 0.25000 1.00000
  Ca3 Ca 0.81453 0.68547 0.25000 1.00000
  Ca4 Ca 0.68547 0.18547 0.75000 1.00000
  Ca5 Ca 0.68547 0.18547 0.25000 1.00000
  Ca6 Ca 0.81453 0.68547 0.75000 1.00000
  Ca7 Ca 0.18547 0.31453 0.75000 1.00000
  Ca8 Ca 0.31453 0.81453 0.25000 1.00000
  B1 B 0.15060 0.03444 0.00000 1.00000
  B2 B 0.53444 0.65060 0.50000 1.00000
  B3 B 0.84940 0.96556 0.00000 1.00000
  B4 B 0.34940 0.53444 0.00000 1.00000
  B5 B 0.65060 0.46556 0.00000 1.00000
  B6 B 0.03444 0.84940 0.50000 1.00000
  B7 B 0.96556 0.15060 0.50000 1.00000
  B8 B 0.46556 0.34940 0.50000 1.00000
  B9 B 0.09486 0.59721 0.00000 1.00000
  B10 B 0.40279 0.09486 0.50000 1.00000
  B11 B 0.59721 0.90514 0.50000 1.00000
  B12 B 0.59486 0.90279 0.00000 1.00000
  B13 B 0.40514 0.09721 0.00000 1.00000
  B14 B 0.90514 0.40279 0.00000 1.00000
  B15 B 0.09721 0.59486 0.50000 1.00000
  B16 B 0.90279 0.40514 0.50000 1.00000
  C1 C 0.17685 0.04098 0.50000 1.00000
  C2 C 0.67685 0.45902 0.50000 1.00000
  C3 C 0.32315 0.54098 0.50000 1.00000
  C4 C 0.95902 0.17685 0.00000 1.00000
  C5 C 0.04098 0.82315 0.00000 1.00000
  C6 C 0.54098 0.67685 0.00000 1.00000
  C7 C 0.82315 0.95902 0.50000 1.00000
  C8 C 0.45902 0.32315 0.00000 1.00000
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