Tb2Er4Se9

Alexandria ALEX

Alex-ID: agm005642500 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula

Tb2Er4Se9

Alex-ID

agm005642500

Elements

Sites

Space group

P-3c1 (#165)

Crystal system

trigonal

Volume

864.10

Å³

Cell a

7.1667

Cell b

7.1688

Cell c

19.4155

α angle

90.01

β angle

90.03

γ angle

60.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb2Er4Se9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0316

eV/atom

Formation energy

-1.8503

eV/atom

Corrected total energy

-173.3714

Raw total energy

-173.3713

Electronic Structure

Indirect band gap

2.0034

Direct band gap

2.2074

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C9_0_spg9

Decomposition

Tb2Se3 Er2Se3

Computed at

2023-06-17 00:17:31.372614

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: agm005642500).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005642500
data_agm005642500
_cell_length_a     7.16667
_cell_length_b     7.16879
_cell_length_c     19.41546
_cell_angle_alpha  90.00736
_cell_angle_beta   90.02701
_cell_angle_gamma  60.02856
_cell_volume       864.10409
_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
  Tb1 Tb 0.99896 0.00139 0.34830 1.00000
  Tb2 Tb 0.99977 0.99889 0.15145 1.00000
  Tb3 Tb 0.00104 0.99861 0.65170 1.00000
  Tb4 Tb 0.00023 0.00111 0.84855 1.00000
  Er1 Er 0.33297 0.33352 0.98633 1.00000
  Er2 Er 0.33389 0.33320 0.48661 1.00000
  Er3 Er 0.66703 0.66648 0.01367 1.00000
  Er4 Er 0.33238 0.33362 0.18097 1.00000
  Er5 Er 0.66611 0.66680 0.51339 1.00000
  Er6 Er 0.66578 0.66683 0.31924 1.00000
  Er7 Er 0.33422 0.33317 0.68076 1.00000
  Er8 Er 0.66762 0.66638 0.81903 1.00000
  Se1 Se 0.00100 0.30806 0.74992 1.00000
  Se2 Se 0.30836 0.69138 0.75027 1.00000
  Se3 Se 0.69219 0.00028 0.75009 1.00000
  Se4 Se 0.99900 0.69194 0.25008 1.00000
  Se5 Se 0.69164 0.30862 0.24973 1.00000
  Se6 Se 0.30781 0.99972 0.24990 1.00000
  Se7 Se 0.66123 0.97379 0.41656 1.00000
  Se8 Se 0.97316 0.36526 0.41686 1.00000
  Se9 Se 0.36377 0.66222 0.41655 1.00000
  Se10 Se 0.63401 0.02735 0.08334 1.00000
  Se11 Se 0.33838 0.63439 0.08334 1.00000
  Se12 Se 0.02717 0.33685 0.08317 1.00000
  Se13 Se 0.33877 0.02621 0.58344 1.00000
  Se14 Se 0.02684 0.63474 0.58314 1.00000
  Se15 Se 0.63623 0.33778 0.58345 1.00000
  Se16 Se 0.36599 0.97265 0.91666 1.00000
  Se17 Se 0.66162 0.36561 0.91666 1.00000
  Se18 Se 0.97283 0.66315 0.91683 1.00000

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