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Ba2CeInSe5

Alexandria ALEX

Alex-ID: agm005157394 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba2CeInSe5
Alex-ID
agm005157394
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
571.95
ų
Cell a
4.4178
Å
Cell b
9.8853
Å
Cell c
13.4362
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CeInSe5
Ba
4.00 · 22.2%
Ce
2.00 · 11.1%
In
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5971
eV/atom
Corrected total energy
-88.7524
eV
Raw total energy
-88.7524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1520
eV
DOS at Fermi level
9.8387
Total magnetisation
1.7496
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Ba2CeInSe5

Computed at

2023-01-19 13:54:24.006064

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: agm005157394).

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 agm005157394
data_agm005157394
_cell_length_a     4.41785
_cell_length_b     9.88533
_cell_length_c     13.43622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.91203
_cell_volume       571.94807
_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
  Ba1 Ba 0.87113 0.74226 0.81744 1.00000
  Ba2 Ba 0.11563 0.23126 0.68365 1.00000
  Ba3 Ba 0.12887 0.25774 0.31744 1.00000
  Ba4 Ba 0.88437 0.76874 0.18365 1.00000
  Ce1 Ce 0.79071 0.58143 0.51970 1.00000
  Ce2 Ce 0.20929 0.41857 0.01970 1.00000
  In1 In 0.55226 0.10451 0.94304 1.00000
  In2 In 0.44774 0.89549 0.44304 1.00000
  Se1 Se 0.35738 0.71477 0.00338 1.00000
  Se2 Se 0.68573 0.37145 0.86875 1.00000
  Se3 Se 0.49606 0.99212 0.76949 1.00000
  Se4 Se 0.29051 0.58102 0.66411 1.00000
  Se5 Se 0.95113 0.90226 0.55441 1.00000
  Se6 Se 0.64262 0.28523 0.50338 1.00000
  Se7 Se 0.31427 0.62855 0.36875 1.00000
  Se8 Se 0.50394 0.00788 0.26949 1.00000
  Se9 Se 0.70949 0.41898 0.16411 1.00000
  Se10 Se 0.04887 0.09774 0.05441 1.00000
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