CaSm4(Mo2O7)2

Alexandria ALEX

Alex-ID: agm005229148 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CaSm4(Mo2O7)2

Alex-ID

agm005229148

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

321.69

Å³

Cell a

7.7076

Cell b

7.7660

Cell c

7.6275

α angle

59.91

β angle

59.57

γ angle

60.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaSm4(Mo2O7)2

1.00 · 4.3%

4.00 · 17.4%

14.00 · 60.9%

Energy & Stability

Energy above hull

0.2054

eV/atom

Formation energy

-2.7889

eV/atom

Corrected total energy

-197.7809

Raw total energy

-173.8249

Electronic Structure

Indirect band gap

1.3624

Direct band gap

1.4454

DOS at Fermi level

-0.0002

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

AB4C4D14_18_spg44

Decomposition

CaSm(MoO3)2 Sm3MoO6 MoO2

Computed at

2024-10-13 18:20:44

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: agm005229148).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005229148
data_agm005229148
_cell_length_a     7.70759
_cell_length_b     7.76601
_cell_length_c     7.62755
_cell_angle_alpha  59.91121
_cell_angle_beta   59.57092
_cell_angle_gamma  60.05186
_cell_volume       321.68919
_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 0.11553 0.15343 0.09348 1.00000
  Sm1 Sm 0.52067 0.99615 0.52498 1.00000
  Sm2 Sm 0.48300 0.52686 0.49126 1.00000
  Sm3 Sm 0.50417 0.48533 0.99937 1.00000
  Sm4 Sm 0.99997 0.45482 0.50629 1.00000
  Mo1 Mo 0.99089 0.97984 0.99187 1.00000
  Mo2 Mo 0.99687 0.98578 0.51986 1.00000
  Mo3 Mo 0.52714 0.98910 0.99957 1.00000
  Mo4 Mo 0.98487 0.54716 0.99428 1.00000
  O1 O 0.67440 0.07094 0.68126 1.00000
  O2 O 0.09762 0.67989 0.66235 1.00000
  O3 O 0.90892 0.32896 0.34566 1.00000
  O4 O 0.65587 0.66565 0.09806 1.00000
  O5 O 0.37728 0.36502 0.38517 1.00000
  O6 O 0.90175 0.34678 0.89340 1.00000
  O7 O 0.09883 0.06919 0.65472 1.00000
  O8 O 0.34362 0.91716 0.90818 1.00000
  O9 O 0.34383 0.34173 0.90968 1.00000
  O10 O 0.09298 0.65179 0.11013 1.00000
  O11 O 0.62463 0.63020 0.61716 1.00000
  O12 O 0.32556 0.91057 0.31621 1.00000
  O13 O 0.89653 0.94567 0.33738 1.00000
  O14 O 0.66008 0.08297 0.08467 1.00000

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