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Er4TiSi2(O3F2)3

Alexandria ALEX

Alex-ID: agm010914985 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Er4TiSi2(O3F2)3
Alex-ID
agm010914985
Elements
5
Sites
44
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
558.00
ų
Cell a
9.1419
Å
Cell b
9.1419
Å
Cell c
7.0652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4TiSi2(O3F2)3
Er
8.00 · 18.2%
Ti
2.00 · 4.5%
Si
4.00 · 9.1%
O
18.00 · 40.9%
F
12.00 · 27.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.9806
eV/atom
Corrected total energy
-355.4037
eV
Raw total energy
-342.7625
eV

Electronic Structure

Indirect band gap
2.7064
eV
Direct band gap
2.7064
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D6E9_0_spg63

Decomposition

Er4TiSi2(O3F2)3

Computed at

2024-12-01 05:27:23.408283

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: agm010914985).

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 agm010914985
data_agm010914985
_cell_length_a     9.14188
_cell_length_b     9.14188
_cell_length_c     7.06522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.08781
_cell_volume       558.00371
_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
  Er1 Er 0.78959 0.08252 0.75000 1.00000
  Er2 Er 0.83712 0.57660 0.25000 1.00000
  Er3 Er 0.08252 0.78959 0.75000 1.00000
  Er4 Er 0.21041 0.91748 0.25000 1.00000
  Er5 Er 0.57660 0.83712 0.25000 1.00000
  Er6 Er 0.42340 0.16288 0.75000 1.00000
  Er7 Er 0.91748 0.21041 0.25000 1.00000
  Er8 Er 0.16288 0.42340 0.75000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.46336 0.77906 0.75000 1.00000
  Si2 Si 0.53664 0.22094 0.25000 1.00000
  Si3 Si 0.77906 0.46336 0.75000 1.00000
  Si4 Si 0.22094 0.53664 0.25000 1.00000
  O1 O 0.53326 0.72335 0.94474 1.00000
  O2 O 0.96888 0.52936 0.75000 1.00000
  O3 O 0.56272 0.56272 0.25000 1.00000
  O4 O 0.03112 0.47064 0.25000 1.00000
  O5 O 0.72444 0.30609 0.25000 1.00000
  O6 O 0.46674 0.27665 0.44474 1.00000
  O7 O 0.30609 0.72444 0.25000 1.00000
  O8 O 0.53326 0.72335 0.55526 1.00000
  O9 O 0.72335 0.53326 0.94474 1.00000
  O10 O 0.27665 0.46674 0.05526 1.00000
  O11 O 0.72335 0.53326 0.55526 1.00000
  O12 O 0.47064 0.03112 0.25000 1.00000
  O13 O 0.27665 0.46674 0.44474 1.00000
  O14 O 0.52936 0.96888 0.75000 1.00000
  O15 O 0.27556 0.69391 0.75000 1.00000
  O16 O 0.46674 0.27665 0.05526 1.00000
  O17 O 0.69391 0.27556 0.75000 1.00000
  O18 O 0.43728 0.43728 0.75000 1.00000
  F1 F 0.02928 0.74619 0.43843 1.00000
  F2 F 0.97072 0.25381 0.93843 1.00000
  F3 F 0.19898 0.19898 0.75000 1.00000
  F4 F 0.08769 0.08769 0.25000 1.00000
  F5 F 0.80102 0.80102 0.25000 1.00000
  F6 F 0.97072 0.25381 0.56157 1.00000
  F7 F 0.91231 0.91231 0.75000 1.00000
  F8 F 0.74619 0.02928 0.43843 1.00000
  F9 F 0.25381 0.97072 0.56157 1.00000
  F10 F 0.02928 0.74619 0.06157 1.00000
  F11 F 0.25381 0.97072 0.93843 1.00000
  F12 F 0.74619 0.02928 0.06157 1.00000
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