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Nd2TmHf(ClO2)3

Alexandria ALEX

Alex-ID: agm011209899 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Nd2TmHf(ClO2)3
Alex-ID
agm011209899
Elements
5
Sites
26
Space group
Pm (#6)
Crystal system
monoclinic
Volume
432.62
ų
Cell a
5.2977
Å
Cell b
9.7629
Å
Cell c
9.7476
Å
α angle
59.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2TmHf(ClO2)3
Nd
4.00 · 15.4%
Tm
2.00 · 7.7%
Hf
2.00 · 7.7%
Cl
6.00 · 23.1%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.2002
eV/atom
Formation energy
-3.1979
eV/atom
Corrected total energy
-198.1063
eV
Raw total energy
-189.6788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0628
eV
DOS at Fermi level
13.0593
Total magnetisation
3.6265
μB

Additional Information

Prototype ID

ABC2D3E6_6_spg6

Decomposition

Nd(ClO3)3 Tm4Hf3O12 NdClO TmClO HfO2

Computed at

2024-07-12 19:07:46.332885

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: agm011209899).

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 agm011209899
data_agm011209899
_cell_length_a     5.29765
_cell_length_b     9.76285
_cell_length_c     9.74761
_cell_angle_alpha  59.10541
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       432.61658
_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 0.31805 0.05723 1.00000
  Nd2 Nd 0.00000 0.42021 0.67466 1.00000
  Nd3 Nd 0.00000 0.90728 0.42048 1.00000
  Nd4 Nd 0.00000 0.67310 0.90719 1.00000
  Tm1 Tm 0.50000 0.62692 0.34200 1.00000
  Tm2 Tm 0.50000 0.03570 0.61878 1.00000
  Hf1 Hf 0.00000 0.33227 0.34236 1.00000
  Hf2 Hf 0.50000 0.66623 0.66740 1.00000
  Cl1 Cl 0.50000 0.95870 0.24447 1.00000
  Cl2 Cl 0.50000 0.78763 0.96434 1.00000
  Cl3 Cl 0.50000 0.24593 0.78319 1.00000
  Cl4 Cl 0.00000 0.07838 0.73436 1.00000
  Cl5 Cl 0.00000 0.17013 0.06856 1.00000
  Cl6 Cl 0.00000 0.74828 0.18093 1.00000
  O1 O 0.74579 0.65668 0.50838 1.00000
  O2 O 0.74523 0.83806 0.65233 1.00000
  O3 O 0.74812 0.50711 0.83759 1.00000
  O4 O 0.23847 0.41893 0.45015 1.00000
  O5 O 0.24627 0.14222 0.40781 1.00000
  O6 O 0.22139 0.45260 0.14076 1.00000
  O7 O 0.76153 0.41893 0.45015 1.00000
  O8 O 0.75373 0.14222 0.40781 1.00000
  O9 O 0.77861 0.45260 0.14076 1.00000
  O10 O 0.25421 0.65668 0.50838 1.00000
  O11 O 0.25477 0.83806 0.65233 1.00000
  O12 O 0.25188 0.50711 0.83759 1.00000
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