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BaCeMgSe4

Alexandria ALEX

Alex-ID: agm005053151 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
BaCeMgSe4
Alex-ID
agm005053151
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
405.51
ų
Cell a
7.2100
Å
Cell b
6.4975
Å
Cell c
9.0993
Å
α angle
90.00
°
β angle
107.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCeMgSe4
Ba
2.00 · 14.3%
Ce
2.00 · 14.3%
Mg
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-1.5455
eV/atom
Corrected total energy
-68.4641
eV
Raw total energy
-68.4641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
7.7199
Total magnetisation
0.8170
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

CeSe2 Ba3CeMgSe6 MgSe

Computed at

2022-07-15 13:54:25.962703

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: agm005053151).

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 agm005053151
data_agm005053151
_cell_length_a     7.20998
_cell_length_b     6.49750
_cell_length_c     9.09934
_cell_angle_alpha  90.00000
_cell_angle_beta   107.95642
_cell_angle_gamma  90.00000
_cell_volume       405.51236
_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 0.74113 0.75000 0.94322 1.00000
  Ba2 Ba 0.25887 0.25000 0.05678 1.00000
  Ce1 Ce 0.76128 0.75000 0.44126 1.00000
  Ce2 Ce 0.23872 0.25000 0.55874 1.00000
  Mg1 Mg 0.24619 0.75000 0.32400 1.00000
  Mg2 Mg 0.75381 0.25000 0.67600 1.00000
  Se1 Se 0.02426 0.51648 0.72077 1.00000
  Se2 Se 0.97574 0.01648 0.27923 1.00000
  Se3 Se 0.97574 0.48352 0.27923 1.00000
  Se4 Se 0.02426 0.98352 0.72077 1.00000
  Se5 Se 0.44109 0.75000 0.13947 1.00000
  Se6 Se 0.55891 0.25000 0.86053 1.00000
  Se7 Se 0.45901 0.75000 0.59746 1.00000
  Se8 Se 0.54099 0.25000 0.40254 1.00000
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