Navigation

HEAS Data Platform · Materials Science Database

Ca(Ac2Sm)3

Alexandria ALEX

Alex-ID: agm005998735 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ca(Ac2Sm)3
Alex-ID
agm005998735
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
831.39
ų
Cell a
3.8398
Å
Cell b
13.8104
Å
Cell c
17.1755
Å
α angle
114.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ac2Sm)3
Ca
2.00 · 10.0%
Ac
12.00 · 60.0%
Sm
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
0.0817
eV/atom
Corrected total energy
-80.0117
eV
Raw total energy
-80.0117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
30.7200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1137_spg11

Decomposition

Ca Ac Sm

Computed at

2023-09-13 16:20:33

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: agm005998735).

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 agm005998735
data_agm005998735
_cell_length_a     3.83985
_cell_length_b     13.81041
_cell_length_c     17.17553
_cell_angle_alpha  114.10461
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       831.39360
_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 0.37331 0.99418 1.00000
  Ca2 Ca 0.75000 0.62669 0.00582 1.00000
  Ac1 Ac 0.25000 0.36623 0.59576 1.00000
  Ac2 Ac 0.75000 0.63377 0.40424 1.00000
  Ac3 Ac 0.25000 0.87578 0.00357 1.00000
  Ac4 Ac 0.75000 0.12422 0.99643 1.00000
  Ac5 Ac 0.25000 0.84753 0.59043 1.00000
  Ac6 Ac 0.75000 0.15247 0.40957 1.00000
  Ac7 Ac 0.25000 0.66818 0.22061 1.00000
  Ac8 Ac 0.75000 0.33182 0.77939 1.00000
  Ac9 Ac 0.25000 0.60881 0.79774 1.00000
  Ac10 Ac 0.75000 0.39119 0.20226 1.00000
  Ac11 Ac 0.25000 0.14212 0.20452 1.00000
  Ac12 Ac 0.75000 0.85788 0.79548 1.00000
  Sm1 Sm 0.25000 0.10877 0.58951 1.00000
  Sm2 Sm 0.75000 0.89123 0.41049 1.00000
  Sm3 Sm 0.25000 0.40157 0.39996 1.00000
  Sm4 Sm 0.75000 0.59843 0.60004 1.00000
  Sm5 Sm 0.25000 0.09922 0.79930 1.00000
  Sm6 Sm 0.75000 0.90078 0.20070 1.00000
Get direct link