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Sr2Nd2TlFe2O9

Alexandria ALEX

Alex-ID: agm010724082 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula
Sr2Nd2TlFe2O9
Alex-ID
agm010724082
Elements
5
Sites
16
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
230.58
ų
Cell a
15.6172
Å
Cell b
15.6159
Å
Cell c
3.8726
Å
α angle
82.90
°
β angle
82.86
°
γ angle
14.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Nd2TlFe2O9
Sr
2.00 · 12.5%
Nd
2.00 · 12.5%
Tl
1.00 · 6.3%
Fe
2.00 · 12.5%
O
9.00 · 56.3%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-2.6687
eV/atom
Corrected total energy
-119.5382
eV
Raw total energy
-107.7516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2453
Total magnetisation
9.3027
μB

Additional Information

Prototype ID

AB2C2D2E9_2_spg42

Decomposition

Sr12Fe8O25 SrTl2O4 NdFeO3 Nd3FeO6 SrTl2O2

Computed at

2024-05-05 04:38:13.659731

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: agm010724082).

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 agm010724082
data_agm010724082
_cell_length_a     15.61719
_cell_length_b     15.61595
_cell_length_c     3.87265
_cell_angle_alpha  82.89562
_cell_angle_beta   82.85933
_cell_angle_gamma  14.24506
_cell_volume       230.57840
_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
  Sr1 Sr 0.57704 0.58654 0.41346 1.00000
  Sr2 Sr 0.41346 0.42296 0.57704 1.00000
  Nd1 Nd 0.69882 0.70976 0.29024 1.00000
  Nd2 Nd 0.29024 0.30118 0.69882 1.00000
  Tl1 Tl 0.98071 0.01929 0.98071 1.00000
  Fe1 Fe 0.14063 0.14968 0.85032 1.00000
  Fe2 Fe 0.85032 0.85937 0.14063 1.00000
  O1 O 0.64843 0.65736 0.84169 1.00000
  O2 O 0.14747 0.15831 0.34264 1.00000
  O3 O 0.34264 0.35157 0.14747 1.00000
  O4 O 0.84169 0.85253 0.64843 1.00000
  O5 O 0.21818 0.22296 0.77704 1.00000
  O6 O 0.77704 0.78182 0.21818 1.00000
  O7 O 0.53106 0.46894 0.53106 1.00000
  O8 O 0.07831 0.08401 0.91599 1.00000
  O9 O 0.91599 0.92169 0.07831 1.00000
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