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Tm4Fe2Se5O4

Alexandria ALEX

Alex-ID: agm009603418 · Space group: Cm (#8)

Basic Information

Formula
Tm4Fe2Se5O4
Alex-ID
agm009603418
Elements
4
Sites
15
Space group
Cm (#8)
Crystal system
monoclinic
Volume
299.54
ų
Cell a
10.0695
Å
Cell b
10.0695
Å
Cell c
7.9005
Å
α angle
83.52
°
β angle
83.52
°
γ angle
22.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Fe2Se5O4
Tm
4.00 · 26.7%
Fe
2.00 · 13.3%
Se
5.00 · 33.3%
O
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-2.2894
eV/atom
Corrected total energy
-106.4389
eV
Raw total energy
-98.1637
eV

Electronic Structure

Indirect band gap
0.5062
eV
Direct band gap
0.6858
eV
DOS at Fermi level
0.0108
Total magnetisation
7.9961
μB

Additional Information

Prototype ID

A2B4C4D5_1_spg1

Decomposition

Tm2SeO2 FeSe FeSe2

Computed at

2024-03-31 14:00:45

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: agm009603418).

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 agm009603418
data_agm009603418
_cell_length_a     10.06949
_cell_length_b     10.06949
_cell_length_c     7.90047
_cell_angle_alpha  83.52272
_cell_angle_beta   83.52272
_cell_angle_gamma  22.11233
_cell_volume       299.54128
_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
  Tm1 Tm 0.77954 0.77954 0.58469 1.00000
  Tm2 Tm 0.78689 0.78689 0.09654 1.00000
  Tm3 Tm 0.17367 0.17367 0.36195 1.00000
  Tm4 Tm 0.17814 0.17814 0.88009 1.00000
  Fe1 Fe 0.47968 0.47968 0.34599 1.00000
  Fe2 Fe 0.96214 0.96214 0.78916 1.00000
  Se1 Se 0.56176 0.56176 0.83186 1.00000
  Se2 Se 0.58544 0.58544 0.12676 1.00000
  Se3 Se 0.35766 0.35766 0.32743 1.00000
  Se4 Se 0.37438 0.37438 0.82338 1.00000
  Se5 Se 0.03051 0.03051 0.49453 1.00000
  O1 O 0.21921 0.21921 0.60743 1.00000
  O2 O 0.23116 0.23116 0.10768 1.00000
  O3 O 0.72133 0.72133 0.35751 1.00000
  O4 O 0.73357 0.73357 0.85701 1.00000
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