Navigation

HEAS Data Platform · Materials Science Database

CaSm2Ni6(B2C)3

Alexandria ALEX

Alex-ID: agm010897040 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CaSm2Ni6(B2C)3
Alex-ID
agm010897040
Elements
5
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
200.25
ų
Cell a
15.3462
Å
Cell b
15.3462
Å
Cell c
15.3462
Å
α angle
166.38
°
β angle
166.38
°
γ angle
19.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm2Ni6(B2C)3
Ca
1.00 · 5.6%
Sm
2.00 · 11.1%
Ni
6.00 · 33.3%
B
6.00 · 33.3%
C
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.4304
eV/atom
Corrected total energy
-121.6358
eV
Raw total energy
-121.6358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
6.8308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6E6_3_spg139

Decomposition

Ca4SmNi10(B2C)5 SmNi2B2C

Computed at

2024-05-07 03:51:01.405569

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: agm010897040).

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 agm010897040
data_agm010897040
_cell_length_a     15.34617
_cell_length_b     15.34617
_cell_length_c     15.34617
_cell_angle_alpha  166.38456
_cell_angle_beta   166.38456
_cell_angle_gamma  19.30100
_cell_volume       200.25500
_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 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.83349 0.83349 0.00000 1.00000
  Sm2 Sm 0.16651 0.16651 0.00000 1.00000
  Ni1 Ni 0.41712 0.91712 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Ni3 Ni 0.08288 0.58288 0.50000 1.00000
  Ni4 Ni 0.91712 0.41712 0.50000 1.00000
  Ni5 Ni 0.25000 0.75000 0.50000 1.00000
  Ni6 Ni 0.58288 0.08288 0.50000 1.00000
  B1 B 0.38265 0.38265 0.00000 1.00000
  B2 B 0.71613 0.71613 0.00000 1.00000
  B3 B 0.04877 0.04877 0.00000 1.00000
  B4 B 0.95123 0.95123 0.00000 1.00000
  B5 B 0.28387 0.28387 0.00000 1.00000
  B6 B 0.61735 0.61735 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33336 0.33336 0.00000 1.00000
  C3 C 0.66664 0.66664 0.00000 1.00000
Get direct link