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Ba2CeMnSe5

Alexandria ALEX

Alex-ID: agm005157270 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba2CeMnSe5
Alex-ID
agm005157270
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
549.20
ų
Cell a
4.3884
Å
Cell b
9.5908
Å
Cell c
13.4042
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CeMnSe5
Ba
4.00 · 22.2%
Ce
2.00 · 11.1%
Mn
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.5820
eV/atom
Corrected total energy
-101.2805
eV
Raw total energy
-101.2805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
6.6823
Total magnetisation
10.0428
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Ba2CeMnSe5

Computed at

2023-01-16 09:19:41.591813

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: agm005157270).

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 agm005157270
data_agm005157270
_cell_length_a     4.38842
_cell_length_b     9.59081
_cell_length_c     13.40418
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.22541
_cell_volume       549.19963
_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 0.87849 0.75698 0.83246 1.00000
  Ba2 Ba 0.11641 0.23283 0.69012 1.00000
  Ba3 Ba 0.12151 0.24302 0.33246 1.00000
  Ba4 Ba 0.88359 0.76717 0.19012 1.00000
  Ce1 Ce 0.80100 0.60200 0.52477 1.00000
  Ce2 Ce 0.19900 0.39800 0.02477 1.00000
  Mn1 Mn 0.55820 0.11641 0.93060 1.00000
  Mn2 Mn 0.44180 0.88359 0.43060 1.00000
  Se1 Se 0.34924 0.69849 0.01236 1.00000
  Se2 Se 0.68938 0.37876 0.87677 1.00000
  Se3 Se 0.49888 0.99777 0.76946 1.00000
  Se4 Se 0.29920 0.59840 0.66622 1.00000
  Se5 Se 0.95766 0.91533 0.52122 1.00000
  Se6 Se 0.65076 0.30151 0.51236 1.00000
  Se7 Se 0.31062 0.62124 0.37677 1.00000
  Se8 Se 0.50112 0.00223 0.26946 1.00000
  Se9 Se 0.70080 0.40160 0.16622 1.00000
  Se10 Se 0.04234 0.08467 0.02122 1.00000
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