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Ba2MgNpSe5

Alexandria ALEX

Alex-ID: agm005157192 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba2MgNpSe5
Alex-ID
agm005157192
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
550.66
ų
Cell a
4.3770
Å
Cell b
9.6040
Å
Cell c
13.4537
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2MgNpSe5
Ba
4.00 · 22.2%
Mg
2.00 · 11.1%
Np
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-1.5519
eV/atom
Corrected total energy
-99.6017
eV
Raw total energy
-99.6017
eV

Electronic Structure

Indirect band gap
0.0418
eV
Direct band gap
0.0471
eV
DOS at Fermi level
17.0769
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

BaNp2Se5 MgSe BaSe

Computed at

2023-01-16 07:01:26.149883

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: agm005157192).

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 agm005157192
data_agm005157192
_cell_length_a     4.37696
_cell_length_b     9.60397
_cell_length_c     13.45367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.17185
_cell_volume       550.66288
_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 0.87317 0.74634 0.81261 1.00000
  Ba2 Ba 0.10825 0.21650 0.68495 1.00000
  Ba3 Ba 0.12683 0.25366 0.31261 1.00000
  Ba4 Ba 0.89175 0.78350 0.18495 1.00000
  Mg1 Mg 0.55313 0.10626 0.94721 1.00000
  Mg2 Mg 0.44687 0.89374 0.44721 1.00000
  Np1 Np 0.79165 0.58330 0.51720 1.00000
  Np2 Np 0.20835 0.41670 0.01720 1.00000
  Se1 Se 0.35655 0.71309 0.00287 1.00000
  Se2 Se 0.69191 0.38381 0.87781 1.00000
  Se3 Se 0.49772 0.99545 0.77688 1.00000
  Se4 Se 0.28625 0.57250 0.65431 1.00000
  Se5 Se 0.94192 0.88385 0.55013 1.00000
  Se6 Se 0.64345 0.28691 0.50287 1.00000
  Se7 Se 0.30809 0.61619 0.37781 1.00000
  Se8 Se 0.50228 0.00455 0.27688 1.00000
  Se9 Se 0.71375 0.42750 0.15431 1.00000
  Se10 Se 0.05808 0.11615 0.05013 1.00000
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