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Er3BSe2

Alexandria ALEX

Alex-ID: agm005756339 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Er3BSe2
Alex-ID
agm005756339
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
528.86
ų
Cell a
6.8920
Å
Cell b
6.8920
Å
Cell c
12.4356
Å
α angle
100.78
°
β angle
100.78
°
γ angle
108.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3BSe2
Er
12.00 · 50.0%
B
4.00 · 16.7%
Se
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-1.3200
eV/atom
Corrected total energy
-141.0696
eV
Raw total energy
-141.0696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
10.5024
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_36_spg70

Decomposition

Er4BSe3 ErB2 Er

Computed at

2023-08-07 05:30:16.447344

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: agm005756339).

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 agm005756339
data_agm005756339
_cell_length_a     6.89201
_cell_length_b     6.89201
_cell_length_c     12.43563
_cell_angle_alpha  100.77810
_cell_angle_beta   100.77810
_cell_angle_gamma  108.97472
_cell_volume       528.85537
_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 0.15928 0.69232 0.82002 1.00000
  Er2 Er 0.66075 0.12771 0.82002 1.00000
  Er3 Er 0.09072 0.05768 0.67998 1.00000
  Er4 Er 0.58925 0.62229 0.67998 1.00000
  Er5 Er 0.03613 0.53613 0.50000 1.00000
  Er6 Er 0.46387 0.96387 0.50000 1.00000
  Er7 Er 0.37771 0.41075 0.32002 1.00000
  Er8 Er 0.94232 0.90928 0.32002 1.00000
  Er9 Er 0.87229 0.33925 0.17998 1.00000
  Er10 Er 0.30768 0.84072 0.17998 1.00000
  Er11 Er 0.21387 0.21387 0.00000 1.00000
  Er12 Er 0.78613 0.78613 1.00000 1.00000
  B1 B 0.91622 0.91622 0.83243 1.00000
  B2 B 0.33378 0.83378 0.66757 1.00000
  B3 B 0.16622 0.66622 0.33243 1.00000
  B4 B 0.08378 0.08378 0.16757 1.00000
  Se1 Se 0.99611 0.49611 0.99222 1.00000
  Se2 Se 0.42065 0.42065 0.84131 1.00000
  Se3 Se 0.82935 0.32935 0.65869 1.00000
  Se4 Se 0.25389 0.25389 0.50778 1.00000
  Se5 Se 0.74611 0.74611 0.49222 1.00000
  Se6 Se 0.67065 0.17065 0.34131 1.00000
  Se7 Se 0.57935 0.57935 0.15869 1.00000
  Se8 Se 0.50389 0.00389 0.00778 1.00000
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