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AcSm(BO3)2

Alexandria ALEX

Alex-ID: agm004944729 · Space group: C2/c (#15)

Basic Information

Formula
AcSm(BO3)2
Alex-ID
agm004944729
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
263.54
ų
Cell a
6.5059
Å
Cell b
6.5059
Å
Cell c
6.7010
Å
α angle
102.53
°
β angle
102.53
°
γ angle
99.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSm(BO3)2
Ac
2.00 · 10.0%
Sm
2.00 · 10.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-3.4971
eV/atom
Corrected total energy
-173.8133
eV
Raw total energy
-165.3859
eV

Electronic Structure

Indirect band gap
4.6391
eV
Direct band gap
4.9146
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

SmBO3 AcBO3

Computed at

2022-07-17 21:10:39.086608

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: agm004944729).

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 agm004944729
data_agm004944729
_cell_length_a     6.50587
_cell_length_b     6.50587
_cell_length_c     6.70098
_cell_angle_alpha  102.52959
_cell_angle_beta   102.52959
_cell_angle_gamma  99.46130
_cell_volume       263.54112
_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
  Ac1 Ac 0.15282 0.84718 0.25000 1.00000
  Ac2 Ac 0.84718 0.15282 0.75000 1.00000
  Sm1 Sm 0.59417 0.40583 0.25000 1.00000
  Sm2 Sm 0.40583 0.59417 0.75000 1.00000
  B1 B 0.36081 0.12842 0.72264 1.00000
  B2 B 0.87158 0.63919 0.77736 1.00000
  B3 B 0.63919 0.87158 0.27736 1.00000
  B4 B 0.12842 0.36081 0.22264 1.00000
  O1 O 0.92390 0.39485 0.15820 1.00000
  O2 O 0.60515 0.07610 0.34180 1.00000
  O3 O 0.07610 0.60515 0.84180 1.00000
  O4 O 0.39485 0.92390 0.65820 1.00000
  O5 O 0.19215 0.18700 0.11289 1.00000
  O6 O 0.81300 0.80785 0.38711 1.00000
  O7 O 0.80785 0.81300 0.88711 1.00000
  O8 O 0.18700 0.19215 0.61289 1.00000
  O9 O 0.28522 0.51884 0.38010 1.00000
  O10 O 0.48116 0.71478 0.11990 1.00000
  O11 O 0.71478 0.48116 0.61990 1.00000
  O12 O 0.51884 0.28522 0.88010 1.00000
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