Navigation

HEAS Data Platform · Materials Science Database

CaSmAlMoO6

Alexandria ALEX

Alex-ID: agm011669031 · Space group: Pc (#7)

Basic Information

Formula
CaSmAlMoO6
Alex-ID
agm011669031
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
234.12
ų
Cell a
5.4165
Å
Cell b
5.6227
Å
Cell c
7.6875
Å
α angle
90.01
°
β angle
89.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSmAlMoO6
Ca
2.00 · 10.0%
Sm
2.00 · 10.0%
Al
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-3.1701
eV/atom
Corrected total energy
-165.5043
eV
Raw total energy
-150.0148
eV

Electronic Structure

Indirect band gap
1.5203
eV
Direct band gap
1.7524
eV
DOS at Fermi level
-0.0001
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

SmAlO3 CaMoO3

Computed at

2024-04-23 09:03:22.089341

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: agm011669031).

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 agm011669031
data_agm011669031
_cell_length_a     5.41650
_cell_length_b     5.62271
_cell_length_c     7.68747
_cell_angle_alpha  90.00724
_cell_angle_beta   89.77663
_cell_angle_gamma  90.00106
_cell_volume       234.12351
_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 0.48852 0.54648 0.24873 1.00000
  Ca2 Ca 0.98851 0.95351 0.74876 1.00000
  Sm1 Sm 0.01475 0.05451 0.25101 1.00000
  Sm2 Sm 0.51476 0.44551 0.75104 1.00000
  Al1 Al 0.50087 0.99782 0.50032 1.00000
  Al2 Al 0.00085 0.50218 0.00033 1.00000
  Mo1 Mo 0.99965 0.50530 0.49964 1.00000
  Mo2 Mo 0.49963 0.99470 0.99964 1.00000
  O1 O 0.41500 0.02776 0.74302 1.00000
  O2 O 0.91504 0.47224 0.24303 1.00000
  O3 O 0.79870 0.21151 0.95442 1.00000
  O4 O 0.29869 0.28846 0.45441 1.00000
  O5 O 0.77972 0.19712 0.54559 1.00000
  O6 O 0.27970 0.30293 0.04557 1.00000
  O7 O 0.09175 0.52736 0.75732 1.00000
  O8 O 0.59178 0.97265 0.25730 1.00000
  O9 O 0.69603 0.71133 0.54681 1.00000
  O10 O 0.19591 0.78874 0.04676 1.00000
  O11 O 0.71500 0.68701 0.95318 1.00000
  O12 O 0.21515 0.81288 0.45310 1.00000
Get direct link