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HEAS Data Platform · Materials Science Database

Ca3LaB24

Alexandria ALEX

Alex-ID: agm022397448 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ca3LaB24
Alex-ID
agm022397448
Elements
3
Sites
28
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
285.78
ų
Cell a
4.1499
Å
Cell b
5.8621
Å
Cell c
11.7474
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3LaB24
Ca
3.00 · 10.7%
La
1.00 · 3.6%
B
24.00 · 85.7%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.4494
eV/atom
Corrected total energy
-183.7760
eV
Raw total energy
-183.7760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C24_1_spg47

Decomposition

Ca3LaB24

Computed at

2024-10-26 09:24:38.486597

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: agm022397448).

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 agm022397448
data_agm022397448
_cell_length_a     4.14991
_cell_length_b     5.86210
_cell_length_c     11.74744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.78198
_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 0.00000 0.50000 0.75407 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.00000 0.50000 0.24593 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
  B1 B 0.20134 0.50000 0.00000 1.00000
  B2 B 0.20106 0.00000 0.24966 1.00000
  B3 B 0.20073 0.50000 0.50000 1.00000
  B4 B 0.20106 0.00000 0.75034 1.00000
  B5 B 0.50000 0.64957 0.07438 1.00000
  B6 B 0.50000 0.14995 0.32415 1.00000
  B7 B 0.50000 0.64926 0.57499 1.00000
  B8 B 0.50000 0.14934 0.82495 1.00000
  B9 B 0.50000 0.35043 0.07438 1.00000
  B10 B 0.50000 0.85005 0.32415 1.00000
  B11 B 0.50000 0.35074 0.57499 1.00000
  B12 B 0.50000 0.85066 0.82495 1.00000
  B13 B 0.50000 0.35043 0.92562 1.00000
  B14 B 0.50000 0.85066 0.17505 1.00000
  B15 B 0.50000 0.35074 0.42501 1.00000
  B16 B 0.50000 0.85005 0.67585 1.00000
  B17 B 0.50000 0.64957 0.92562 1.00000
  B18 B 0.50000 0.14934 0.17505 1.00000
  B19 B 0.50000 0.64926 0.42501 1.00000
  B20 B 0.50000 0.14995 0.67585 1.00000
  B21 B 0.79866 0.50000 0.00000 1.00000
  B22 B 0.79894 0.00000 0.24966 1.00000
  B23 B 0.79927 0.50000 0.50000 1.00000
  B24 B 0.79894 0.00000 0.75034 1.00000
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