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Er7CuSe5

Alexandria ALEX

Alex-ID: agm027076979 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Er7CuSe5
Alex-ID
agm027076979
Elements
3
Sites
26
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
627.05
ų
Cell a
6.8664
Å
Cell b
6.8664
Å
Cell c
24.0772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er7CuSe5
Er
14.00 · 53.8%
Cu
2.00 · 7.7%
Se
10.00 · 38.5%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-1.3392
eV/atom
Corrected total energy
-141.9261
eV
Raw total energy
-141.9261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
13.1373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_147_spg63

Decomposition

Er6CuSe5 Er

Computed at

2025-02-07 03:48:45

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: agm027076979).

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 agm027076979
data_agm027076979
_cell_length_a     6.86635
_cell_length_b     6.86635
_cell_length_c     24.07715
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.46895
_cell_volume       627.05012
_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 0.54143 0.45857 0.25000 1.00000
  Er2 Er 0.45857 0.54143 0.75000 1.00000
  Er3 Er 0.36110 0.63890 0.03836 1.00000
  Er4 Er 0.63890 0.36110 0.96164 1.00000
  Er5 Er 0.63890 0.36110 0.53836 1.00000
  Er6 Er 0.36110 0.63890 0.46164 1.00000
  Er7 Er 0.80091 0.19909 0.18047 1.00000
  Er8 Er 0.19909 0.80091 0.81953 1.00000
  Er9 Er 0.19909 0.80091 0.68047 1.00000
  Er10 Er 0.80091 0.19909 0.31953 1.00000
  Er11 Er 0.08813 0.91187 0.11560 1.00000
  Er12 Er 0.91187 0.08813 0.88440 1.00000
  Er13 Er 0.91187 0.08813 0.61560 1.00000
  Er14 Er 0.08813 0.91187 0.38440 1.00000
  Cu1 Cu 0.19735 0.80265 0.25000 1.00000
  Cu2 Cu 0.80265 0.19735 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.27931 0.72069 0.92899 1.00000
  Se3 Se 0.72069 0.27931 0.07101 1.00000
  Se4 Se 0.44451 0.55549 0.35550 1.00000
  Se5 Se 0.55549 0.44451 0.64450 1.00000
  Se6 Se 0.00000 0.00000 0.50000 1.00000
  Se7 Se 0.72069 0.27931 0.42899 1.00000
  Se8 Se 0.27931 0.72069 0.57101 1.00000
  Se9 Se 0.55549 0.44451 0.85550 1.00000
  Se10 Se 0.44451 0.55549 0.14450 1.00000
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