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Ca4Er3Se8

Alexandria ALEX

Alex-ID: agm005706034 · Space group: R-3m (#166)

Basic Information

Formula
Ca4Er3Se8
Alex-ID
agm005706034
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
435.03
ų
Cell a
8.1890
Å
Cell b
8.1890
Å
Cell c
8.8581
Å
α angle
62.47
°
β angle
62.47
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Er3Se8
Ca
4.00 · 26.7%
Er
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1477
eV/atom
Formation energy
-1.8012
eV/atom
Corrected total energy
-76.6398
eV
Raw total energy
-76.6398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Er3Se4 CaSe

Computed at

2023-06-29 17:55:29.060303

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: agm005706034).

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 agm005706034
data_agm005706034
_cell_length_a     8.18897
_cell_length_b     8.18897
_cell_length_c     8.85811
_cell_angle_alpha  62.46882
_cell_angle_beta   62.46882
_cell_angle_gamma  59.99999
_cell_volume       435.03101
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.35349 0.35349 0.93954 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Ca4 Ca 0.64651 0.64651 0.06046 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.23208 0.23208 0.30376 1.00000
  Se2 Se 0.23527 0.74804 0.26866 1.00000
  Se3 Se 0.74804 0.74804 0.26866 1.00000
  Se4 Se 0.74804 0.23527 0.26866 1.00000
  Se5 Se 0.76792 0.76792 0.69624 1.00000
  Se6 Se 0.76473 0.25196 0.73134 1.00000
  Se7 Se 0.25196 0.25196 0.73134 1.00000
  Se8 Se 0.25196 0.76473 0.73134 1.00000
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