La8Fe3Mo5O28
Alexandria ALEXAlex-ID: agm017485654 · Space group: C2 (#5)
Basic Information
Formula
La8Fe3Mo5O28
Alex-ID
agm017485654
Elements
4
Sites
44
Space group
C2 (#5)
Crystal system
monoclinic
Volume
618.23
ų
Cell a
7.7865
Å
Cell b
7.7865
Å
Cell c
11.9540
Å
α angle
80.37
°
β angle
99.63
°
γ angle
119.61
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La8Fe3Mo5O28
La
8.00 · 18.2%
Fe
3.00 · 6.8%
Mo
5.00 · 11.4%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.9683
eV/atom
Corrected total energy
-388.3975
eV
Raw total energy
-342.8794
eV
Electronic Structure
Indirect band gap
1.1658
eV
Direct band gap
1.1658
eV
DOS at Fermi level
-0.0045
Total magnetisation
17.9949
μB
Additional Information
Prototype ID
A3B5C8D28_0_spg5
Decomposition
La8Fe3Mo5O28
Computed at
2025-02-21 03:36:21
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: agm017485654).
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 agm017485654
data_agm017485654
_cell_length_a 7.78655
_cell_length_b 7.78655
_cell_length_c 11.95399
_cell_angle_alpha 80.37308
_cell_angle_beta 99.62692
_cell_angle_gamma 119.60882
_cell_volume 618.22505
_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
La1 La 0.50443 0.25304 0.75883 1.00000
La2 La 0.25304 0.50443 0.24117 1.00000
La3 La 0.50193 0.75099 0.74263 1.00000
La4 La 0.75099 0.50193 0.25737 1.00000
La5 La 0.75057 0.98358 0.27663 1.00000
La6 La 0.98358 0.75057 0.72337 1.00000
La7 La 0.24363 0.01260 0.20941 1.00000
La8 La 0.01260 0.24363 0.79059 1.00000
Fe1 Fe 0.45842 0.45842 0.00000 1.00000
Fe2 Fe 0.55223 0.55223 0.50000 1.00000
Fe3 Fe 0.85409 0.85409 0.00000 1.00000
Mo1 Mo 0.64310 0.14382 0.50335 1.00000
Mo2 Mo 0.14382 0.64310 0.49665 1.00000
Mo3 Mo 0.36702 0.86998 0.99152 1.00000
Mo4 Mo 0.86998 0.36702 0.00848 1.00000
Mo5 Mo 0.14134 0.14134 0.50000 1.00000
O1 O 0.56596 0.15810 0.96841 1.00000
O2 O 0.15810 0.56596 0.03159 1.00000
O3 O 0.43168 0.83590 0.52903 1.00000
O4 O 0.83590 0.43168 0.47097 1.00000
O5 O 0.84194 0.05893 0.47791 1.00000
O6 O 0.05893 0.84194 0.52209 1.00000
O7 O 0.16118 0.93002 0.00948 1.00000
O8 O 0.93002 0.16118 0.99052 1.00000
O9 O 0.84598 0.88356 0.83170 1.00000
O10 O 0.88356 0.84598 0.16830 1.00000
O11 O 0.14413 0.12555 0.66288 1.00000
O12 O 0.12555 0.14413 0.33712 1.00000
O13 O 0.43954 0.23178 0.52807 1.00000
O14 O 0.23178 0.43954 0.47193 1.00000
O15 O 0.54954 0.77019 0.97531 1.00000
O16 O 0.77019 0.54954 0.02469 1.00000
O17 O 0.13425 0.55798 0.65705 1.00000
O18 O 0.55798 0.13425 0.34295 1.00000
O19 O 0.86172 0.43008 0.83564 1.00000
O20 O 0.43008 0.86172 0.16436 1.00000
O21 O 0.69068 0.12125 0.66823 1.00000
O22 O 0.12125 0.69068 0.33177 1.00000
O23 O 0.31830 0.88599 0.81641 1.00000
O24 O 0.88599 0.31830 0.18359 1.00000
O25 O 0.41323 0.36222 0.15993 1.00000
O26 O 0.36222 0.41323 0.84007 1.00000
O27 O 0.58559 0.63693 0.33776 1.00000
O28 O 0.63693 0.58559 0.66224 1.00000
