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ErTlNiSe3

Alexandria ALEX

Alex-ID: agm002227372 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ErTlNiSe3
Alex-ID
agm002227372
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
315.77
ų
Cell a
3.9812
Å
Cell b
7.7768
Å
Cell c
10.5503
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTlNiSe3
Ni
2.00 · 16.7%
Tl
2.00 · 16.7%
Se
6.00 · 50.0%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-0.9127
eV/atom
Corrected total energy
-57.3222
eV
Raw total energy
-57.3222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
9.5759
Total magnetisation
2.6903
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

ErTlSe2 Ni3Se4 Ni3Se2

Computed at

2018-07-20 16:40:01

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: agm002227372).

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 agm002227372
data_agm002227372
_cell_length_a     3.98122
_cell_length_b     7.77680
_cell_length_c     10.55032
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.82626
_cell_volume       315.77425
_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
  Ni1 Ni 0.47790 0.95636 0.75000 1.00000
  Ni2 Ni 0.52210 0.04364 0.25000 1.00000
  Tl1 Tl 0.24624 0.49266 0.25000 1.00000
  Tl2 Tl 0.75376 0.50734 0.75000 1.00000
  Se1 Se 0.62310 0.24625 0.07483 1.00000
  Se2 Se 0.37690 0.75375 0.92517 1.00000
  Se3 Se 0.37690 0.75375 0.57483 1.00000
  Se4 Se 0.62310 0.24625 0.42517 1.00000
  Se5 Se 0.06839 0.13731 0.75000 1.00000
  Se6 Se 0.93161 0.86269 0.25000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
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