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Er4TlSnO

Alexandria ALEX

Alex-ID: agm005056757 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Er4TlSnO
Alex-ID
agm005056757
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
342.90
ų
Cell a
6.4202
Å
Cell b
6.4092
Å
Cell c
8.9300
Å
α angle
90.00
°
β angle
111.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4TlSnO
Er
8.00 · 57.1%
Tl
2.00 · 14.3%
Sn
2.00 · 14.3%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-1.2730
eV/atom
Corrected total energy
-76.9799
eV
Raw total energy
-75.5753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4407
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABCD4_640_spg63

Decomposition

Er5Tl3 Er5Sn3 Er2O3

Computed at

2022-07-16 12:16:55.965019

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: agm005056757).

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 agm005056757
data_agm005056757
_cell_length_a     6.42023
_cell_length_b     6.40921
_cell_length_c     8.93004
_cell_angle_alpha  90.00000
_cell_angle_beta   111.06788
_cell_angle_gamma  90.00000
_cell_volume       342.89607
_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 0.92989 0.25000 0.85978 1.00000
  Er2 Er 0.41786 0.75000 0.83573 1.00000
  Er3 Er 0.07011 0.75000 0.14022 1.00000
  Er4 Er 0.58214 0.25000 0.16427 1.00000
  Er5 Er 0.50000 0.50000 0.50000 1.00000
  Er6 Er 0.00000 0.00000 0.50000 1.00000
  Er7 Er 0.50000 0.00000 0.50000 1.00000
  Er8 Er 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.11243 0.25000 0.22487 1.00000
  Tl2 Tl 0.88757 0.75000 0.77513 1.00000
  Sn1 Sn 0.61025 0.75000 0.22049 1.00000
  Sn2 Sn 0.38975 0.25000 0.77951 1.00000
  O1 O 0.27049 0.75000 0.54098 1.00000
  O2 O 0.72951 0.25000 0.45902 1.00000
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