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NdSm3(ClO)4

Alexandria ALEX

Alex-ID: agm020762167 · Space group: Pmm2 (#25)

Basic Information

Formula
NdSm3(ClO)4
Alex-ID
agm020762167
Elements
4
Sites
12
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
220.67
ų
Cell a
4.0269
Å
Cell b
6.8037
Å
Cell c
8.0540
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm3(ClO)4
Nd
1.00 · 8.3%
Sm
3.00 · 25.0%
Cl
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-3.4774
eV/atom
Corrected total energy
-85.5195
eV
Raw total energy
-82.7104
eV

Electronic Structure

Indirect band gap
4.8330
eV
Direct band gap
4.8330
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D4_5_spg25

Decomposition

SmClO NdClO

Computed at

2024-10-28 13:57:01

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: agm020762167).

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 agm020762167
data_agm020762167
_cell_length_a     4.02694
_cell_length_b     6.80370
_cell_length_c     8.05404
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.66573
_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 0.50000 0.82451 0.00000 1.00000
  Sm1 Sm 0.50000 0.83028 0.50000 1.00000
  Sm2 Sm 0.00000 0.17085 0.74948 1.00000
  Sm3 Sm 0.00000 0.17085 0.25052 1.00000
  Cl1 Cl 0.50000 0.37148 0.00000 1.00000
  Cl2 Cl 0.50000 0.37351 0.50000 1.00000
  Cl3 Cl 0.00000 0.62679 0.74894 1.00000
  Cl4 Cl 0.00000 0.62679 0.25106 1.00000
  O1 O 0.00000 0.00238 0.00000 1.00000
  O2 O 0.00000 0.00008 0.50000 1.00000
  O3 O 0.50000 0.00124 0.74811 1.00000
  O4 O 0.50000 0.00124 0.25189 1.00000
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