Navigation

HEAS Data Platform · Materials Science Database

Er23Se25

Alexandria ALEX

Alex-ID: agm007756444 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Er23Se25
Alex-ID
agm007756444
Elements
2
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,195.24
ų
Cell a
8.3863
Å
Cell b
8.5476
Å
Cell c
17.2003
Å
α angle
89.62
°
β angle
99.74
°
γ angle
100.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er23Se25
Er
23.00 · 47.9%
Se
25.00 · 52.1%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-1.6528
eV/atom
Corrected total energy
-271.5429
eV
Raw total energy
-271.5429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
21.7907
Total magnetisation
13.4413
μB

Additional Information

Prototype ID

A23B25_0_spg1

Decomposition

Er5Se6 ErSe

Computed at

2024-07-13 16:19:13.804992

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: agm007756444).

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 agm007756444
data_agm007756444
_cell_length_a     8.38628
_cell_length_b     8.54759
_cell_length_c     17.20026
_cell_angle_alpha  89.61741
_cell_angle_beta   99.74258
_cell_angle_gamma  100.30049
_cell_volume       1195.23789
_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 0.05801 0.71718 0.07792 1.00000
  Er2 Er 0.26713 0.15378 0.11997 1.00000
  Er3 Er 0.06048 0.90619 0.28066 1.00000
  Er4 Er 0.46895 0.59763 0.16243 1.00000
  Er5 Er 0.87133 0.27795 0.03613 1.00000
  Er6 Er 0.26754 0.35911 0.32116 1.00000
  Er7 Er 0.66188 0.02751 0.20298 1.00000
  Er8 Er 0.46613 0.79210 0.35939 1.00000
  Er9 Er 0.86686 0.47440 0.24015 1.00000
  Er10 Er 0.27063 0.55724 0.51515 1.00000
  Er11 Er 0.67516 0.23018 0.40260 1.00000
  Er12 Er 0.06272 0.30706 0.68093 1.00000
  Er13 Er 0.45765 0.99806 0.55921 1.00000
  Er14 Er 0.87029 0.67293 0.43611 1.00000
  Er15 Er 0.66642 0.43350 0.59925 1.00000
  Er16 Er 0.26477 0.75216 0.72110 1.00000
  Er17 Er 0.46579 0.19269 0.76080 1.00000
  Er18 Er 0.86766 0.87740 0.64378 1.00000
  Er19 Er 0.06697 0.51186 0.87971 1.00000
  Er20 Er 0.27634 0.95007 0.92313 1.00000
  Er21 Er 0.66123 0.62550 0.79959 1.00000
  Er22 Er 0.86838 0.07905 0.84189 1.00000
  Er23 Er 0.47068 0.39247 0.95585 1.00000
  Se1 Se 0.20599 0.44455 0.04021 1.00000
  Se2 Se 0.39279 0.87992 0.08456 1.00000
  Se3 Se 0.19850 0.63979 0.23828 1.00000
  Se4 Se 0.60120 0.31978 0.11847 1.00000
  Se5 Se 0.01059 0.00839 0.99900 1.00000
  Se6 Se 0.39646 0.08182 0.28182 1.00000
  Se7 Se 0.79895 0.75929 0.16226 1.00000
  Se8 Se 0.20137 0.83681 0.43824 1.00000
  Se9 Se 0.60040 0.51686 0.32029 1.00000
  Se10 Se 0.99810 0.19739 0.19999 1.00000
  Se11 Se 0.79604 0.95506 0.35828 1.00000
  Se12 Se 0.40945 0.28757 0.47834 1.00000
  Se13 Se 0.19886 0.03754 0.64439 1.00000
  Se14 Se 0.00163 0.40429 0.39852 1.00000
  Se15 Se 0.60527 0.72540 0.52053 1.00000
  Se16 Se 0.79231 0.15857 0.56418 1.00000
  Se17 Se 0.39533 0.47798 0.67726 1.00000
  Se18 Se 0.20050 0.23732 0.84029 1.00000
  Se19 Se 0.59928 0.91792 0.72145 1.00000
  Se20 Se 0.00076 0.60019 0.59838 1.00000
  Se21 Se 0.79995 0.35974 0.75932 1.00000
  Se22 Se 0.39591 0.67371 0.87701 1.00000
  Se23 Se 0.60248 0.12398 0.91923 1.00000
  Se24 Se 0.99712 0.80028 0.80225 1.00000
  Se25 Se 0.80108 0.55648 0.95757 1.00000
Get direct link