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Ac4MoO10

Alexandria ALEX

Alex-ID: agm005994641 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Ac4MoO10
Alex-ID
agm005994641
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
235.22
ų
Cell a
6.9951
Å
Cell b
6.9951
Å
Cell c
6.9951
Å
α angle
99.93
°
β angle
99.93
°
γ angle
130.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4MoO10
Ac
4.00 · 26.7%
Mo
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.2873
eV/atom
Formation energy
-2.9301
eV/atom
Corrected total energy
-120.7984
eV
Raw total energy
-110.2445
eV

Electronic Structure

Indirect band gap
0.0183
eV
Direct band gap
0.0323
eV
DOS at Fermi level
9.1267
Total magnetisation
1.9782
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Ac2MoO6 AcO2

Computed at

2023-08-10 09:36:24.533248

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: agm005994641).

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 agm005994641
data_agm005994641
_cell_length_a     6.99511
_cell_length_b     6.99511
_cell_length_c     6.99511
_cell_angle_alpha  99.92554
_cell_angle_beta   99.92554
_cell_angle_gamma  130.93965
_cell_volume       235.22242
_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
  Ac1 Ac 0.39950 0.80088 0.20038 1.00000
  Ac2 Ac 0.80088 0.60050 0.40138 1.00000
  Ac3 Ac 0.19912 0.39950 0.59862 1.00000
  Ac4 Ac 0.60050 0.19912 0.79962 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  O1 O 0.75000 0.25000 0.50000 1.00000
  O2 O 0.12161 0.04110 0.74015 1.00000
  O3 O 0.61854 0.87839 0.91949 1.00000
  O4 O 0.95890 0.69905 0.08051 1.00000
  O5 O 0.30095 0.38146 0.25985 1.00000
  O6 O 0.87839 0.95890 0.25985 1.00000
  O7 O 0.25000 0.75000 0.50000 1.00000
  O8 O 0.69905 0.61854 0.74015 1.00000
  O9 O 0.04110 0.30095 0.91949 1.00000
  O10 O 0.38146 0.12161 0.08051 1.00000
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