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Nd4Sm4Se4O7

Alexandria ALEX

Alex-ID: agm018008933 · Space group: Cm (#8)

Basic Information

Formula
Nd4Sm4Se4O7
Alex-ID
agm018008933
Elements
4
Sites
19
Space group
Cm (#8)
Crystal system
monoclinic
Volume
387.37
ų
Cell a
7.9810
Å
Cell b
7.9810
Å
Cell c
9.8546
Å
α angle
52.59
°
β angle
127.41
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sm4Se4O7
Nd
4.00 · 21.1%
Sm
4.00 · 21.1%
Se
4.00 · 21.1%
O
7.00 · 36.8%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-3.1217
eV/atom
Corrected total energy
-145.9653
eV
Raw total energy
-141.0492
eV

Electronic Structure

Indirect band gap
0.6322
eV
Direct band gap
0.7226
eV
DOS at Fermi level
-0.2666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C4D7_0_spg8

Decomposition

NdSe Sm2SeO2 Nd2SeO2 Nd

Computed at

2025-01-21 16:03:28

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: agm018008933).

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 agm018008933
data_agm018008933
_cell_length_a     7.98099
_cell_length_b     7.98099
_cell_length_c     9.85459
_cell_angle_alpha  52.59094
_cell_angle_beta   127.40906
_cell_angle_gamma  120.02410
_cell_volume       387.37069
_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
  Nd1 Nd 0.81576 0.18424 0.79807 1.00000
  Nd2 Nd 0.31062 0.68938 0.79800 1.00000
  Nd3 Nd 0.31030 0.17458 0.79713 1.00000
  Nd4 Nd 0.82542 0.68970 0.79713 1.00000
  Sm1 Sm 0.69433 0.80753 0.21959 1.00000
  Sm2 Sm 0.19247 0.30567 0.21959 1.00000
  Sm3 Sm 0.69865 0.30135 0.23053 1.00000
  Sm4 Sm 0.19252 0.80748 0.21920 1.00000
  Se1 Se 0.50197 0.99149 0.50972 1.00000
  Se2 Se 0.00851 0.49803 0.50972 1.00000
  Se3 Se 0.50182 0.49818 0.50609 1.00000
  Se4 Se 0.00169 0.99831 0.50159 1.00000
  O1 O 0.98673 0.01327 0.13898 1.00000
  O2 O 0.48680 0.51320 0.13374 1.00000
  O3 O 0.97714 0.51425 0.13334 1.00000
  O4 O 0.48575 0.02286 0.13334 1.00000
  O5 O 0.52969 0.97404 0.88818 1.00000
  O6 O 0.02596 0.47031 0.88818 1.00000
  O7 O 0.02588 0.97412 0.88696 1.00000
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