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Er4CrSe7

Alexandria ALEX

Alex-ID: agm005287474 · Space group: Cm (#8)

Basic Information

Formula
Er4CrSe7
Alex-ID
agm005287474
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
292.69
ų
Cell a
6.7728
Å
Cell b
6.7728
Å
Cell c
11.9385
Å
α angle
74.50
°
β angle
74.50
°
γ angle
33.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4CrSe7
Er
4.00 · 33.3%
Cr
1.00 · 8.3%
Se
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
-1.5533
eV/atom
Corrected total energy
-70.9484
eV
Raw total energy
-70.9484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
3.5258
Total magnetisation
3.8251
μB

Additional Information

Prototype ID

AB4C7_25_spg8

Decomposition

Cr3Se4 Er2Se3 Cr

Computed at

2023-04-21 14:16:19.060241

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: agm005287474).

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 agm005287474
data_agm005287474
_cell_length_a     6.77283
_cell_length_b     6.77283
_cell_length_c     11.93853
_cell_angle_alpha  74.50464
_cell_angle_beta   74.50464
_cell_angle_gamma  33.82092
_cell_volume       292.68846
_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 0.68527 0.68527 0.22329 1.00000
  Er2 Er 0.29796 0.29796 0.81070 1.00000
  Er3 Er 0.99017 0.99017 0.00509 1.00000
  Er4 Er 0.12064 0.12064 0.56501 1.00000
  Cr1 Cr 0.89050 0.89050 0.42405 1.00000
  Se1 Se 0.75279 0.75279 0.63595 1.00000
  Se2 Se 0.27881 0.27881 0.35497 1.00000
  Se3 Se 0.32700 0.32700 0.05624 1.00000
  Se4 Se 0.65152 0.65152 0.94816 1.00000
  Se5 Se 0.02823 0.02823 0.22470 1.00000
  Se6 Se 0.96088 0.96088 0.78166 1.00000
  Se7 Se 0.51624 0.51624 0.47019 1.00000
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