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CaB2H

Alexandria ALEX

Alex-ID: agm005228912 · Space group: Pnma (#62)

Basic Information

Formula
CaB2H
Alex-ID
agm005228912
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
183.95
ų
Cell a
3.1720
Å
Cell b
3.4115
Å
Cell c
16.9991
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaB2H
Ca
4.00 · 25.0%
B
8.00 · 50.0%
H
4.00 · 25.0%

Energy & Stability

Energy above hull
0.8370
eV/atom
Formation energy
0.3453
eV/atom
Corrected total energy
-68.8611
eV
Raw total energy
-68.8611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
5.6953
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_8712_spg62

Decomposition

CaB4 CaH2

Computed at

2023-05-07 03:17:18.109146

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: agm005228912).

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 agm005228912
data_agm005228912
_cell_length_a     3.17196
_cell_length_b     3.41152
_cell_length_c     16.99906
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.95029
_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 0.25000 0.46645 0.61611 1.00000
  Ca2 Ca 0.25000 0.03355 0.11611 1.00000
  Ca3 Ca 0.75000 0.53355 0.38389 1.00000
  Ca4 Ca 0.75000 0.96645 0.88389 1.00000
  B1 B 0.25000 0.94253 0.48750 1.00000
  B2 B 0.25000 0.55747 0.98750 1.00000
  B3 B 0.75000 0.05747 0.51250 1.00000
  B4 B 0.75000 0.44253 0.01250 1.00000
  B5 B 0.25000 0.53275 0.24926 1.00000
  B6 B 0.25000 0.96725 0.74926 1.00000
  B7 B 0.75000 0.46725 0.75074 1.00000
  B8 B 0.75000 0.03275 0.25074 1.00000
  H1 H 0.25000 0.60649 0.46206 1.00000
  H2 H 0.25000 0.89351 0.96206 1.00000
  H3 H 0.75000 0.39351 0.53794 1.00000
  H4 H 0.75000 0.10649 0.03794 1.00000
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