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Ca3LaFe2(MoO6)2

Alexandria ALEX

Alex-ID: agm005261667 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca3LaFe2(MoO6)2
Alex-ID
agm005261667
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
292.11
ų
Cell a
5.5142
Å
Cell b
5.5039
Å
Cell c
9.9953
Å
α angle
99.86
°
β angle
78.01
°
γ angle
89.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3LaFe2(MoO6)2
Ca
3.00 · 15.0%
La
1.00 · 5.0%
Fe
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1078
eV/atom
Formation energy
-2.6164
eV/atom
Corrected total energy
-161.3485
eV
Raw total energy
-140.3930
eV

Electronic Structure

Indirect band gap
1.1957
eV
Direct band gap
1.3271
eV
DOS at Fermi level
-0.0046
Total magnetisation
10.9986
μB

Additional Information

Prototype ID

AB2C2D3E12_62_spg1

Decomposition

Ca3LaFe2(MoO6)2

Computed at

2024-10-14 14:23:42

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: agm005261667).

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 agm005261667
data_agm005261667
_cell_length_a     5.51416
_cell_length_b     5.50390
_cell_length_c     9.99526
_cell_angle_alpha  99.85836
_cell_angle_beta   78.01091
_cell_angle_gamma  89.81611
_cell_volume       292.11492
_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 0.38823 0.64029 0.75009 1.00000
  Ca2 Ca 0.06919 0.96989 0.24119 1.00000
  Ca3 Ca 0.54200 0.43473 0.22427 1.00000
  La1 La 0.91443 0.14722 0.72831 1.00000
  Fe1 Fe 0.95562 0.55091 0.48663 1.00000
  Fe2 Fe 0.64785 0.87857 0.02721 1.00000
  Mo1 Mo 0.11935 0.40305 0.06675 1.00000
  Mo2 Mo 0.49145 0.10842 0.50955 1.00000
  O1 O 0.20353 0.36332 0.56789 1.00000
  O2 O 0.85442 0.15027 0.08507 1.00000
  O3 O 0.80576 0.89079 0.49596 1.00000
  O4 O 0.36999 0.67264 0.08673 1.00000
  O5 O 0.29252 0.92125 0.63108 1.00000
  O6 O 0.85533 0.66561 0.11727 1.00000
  O7 O 0.48501 0.05129 0.32652 1.00000
  O8 O 0.14995 0.38367 0.86891 1.00000
  O9 O 0.36869 0.15757 0.06298 1.00000
  O10 O 0.67396 0.36536 0.60459 1.00000
  O11 O 0.72565 0.81732 0.83179 1.00000
  O12 O 0.08707 0.42782 0.28722 1.00000
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