Sm6Hf4Nb2O21
Alexandria ALEXAlex-ID: agm009653558 · Space group: C2/c (#15)
Basic Information
Formula
Sm6Hf4Nb2O21
Alex-ID
agm009653558
Elements
4
Sites
66
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
885.06
ų
Cell a
7.4757
Å
Cell b
7.4757
Å
Cell c
16.6506
Å
α angle
77.41
°
β angle
102.59
°
γ angle
89.85
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm6Hf4Nb2O21
Sm
12.00 · 18.2%
Hf
8.00 · 12.1%
Nb
4.00 · 6.1%
O
42.00 · 63.6%
Energy & Stability
Energy above hull
0.0149
eV/atom
Formation energy
-3.8005
eV/atom
Corrected total energy
-635.6655
eV
Raw total energy
-606.1693
eV
Electronic Structure
Indirect band gap
1.0425
eV
Direct band gap
1.0589
eV
DOS at Fermi level
-0.1505
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C6D21_1_spg15
Decomposition
Sm2Hf2O7 SmNbO4 Sm5Nb2O12 Nb
Computed at
2024-12-08 12:21:25.754819
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: agm009653558).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009653558
data_agm009653558
_cell_length_a 7.47571
_cell_length_b 7.47571
_cell_length_c 16.65056
_cell_angle_alpha 77.40553
_cell_angle_beta 102.59447
_cell_angle_gamma 89.84589
_cell_volume 885.06090
_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
Sm1 Sm 0.33032 0.16494 0.16690 1.00000
Sm2 Sm 0.66968 0.83506 0.83310 1.00000
Sm3 Sm 0.00000 0.50000 0.50000 1.00000
Sm4 Sm 0.32583 0.65945 0.16442 1.00000
Sm5 Sm 0.67417 0.34055 0.83558 1.00000
Sm6 Sm 0.00000 0.00000 0.50000 1.00000
Sm7 Sm 0.16494 0.33032 0.33310 1.00000
Sm8 Sm 0.50000 0.00000 0.00000 1.00000
Sm9 Sm 0.83506 0.66968 0.66690 1.00000
Sm10 Sm 0.65945 0.32583 0.33558 1.00000
Sm11 Sm 0.00000 0.00000 0.00000 1.00000
Sm12 Sm 0.34055 0.67417 0.66442 1.00000
Hf1 Hf 0.50000 0.00000 0.50000 1.00000
Hf2 Hf 0.50000 0.50000 0.50000 1.00000
Hf3 Hf 0.83366 0.15892 0.16973 1.00000
Hf4 Hf 0.16634 0.84108 0.83027 1.00000
Hf5 Hf 0.00000 0.50000 0.00000 1.00000
Hf6 Hf 0.84108 0.16634 0.66973 1.00000
Hf7 Hf 0.15892 0.83366 0.33027 1.00000
Hf8 Hf 0.50000 0.50000 0.00000 1.00000
Nb1 Nb 0.83235 0.68243 0.17566 1.00000
Nb2 Nb 0.16765 0.31757 0.82434 1.00000
Nb3 Nb 0.68243 0.83235 0.32434 1.00000
Nb4 Nb 0.31757 0.16765 0.67566 1.00000
O1 O 0.27818 0.47284 0.05770 1.00000
O2 O 0.60596 0.14219 0.72095 1.00000
O3 O 0.94416 0.80231 0.39532 1.00000
O4 O 0.47284 0.27818 0.44230 1.00000
O5 O 0.80231 0.94416 0.10468 1.00000
O6 O 0.14219 0.60596 0.77905 1.00000
O7 O 0.09262 0.09262 0.25000 1.00000
O8 O 0.41633 0.75373 0.91728 1.00000
O9 O 0.75373 0.41633 0.58272 1.00000
O10 O 0.64483 0.64483 0.25000 1.00000
O11 O 0.00678 0.33419 0.91401 1.00000
O12 O 0.33419 0.00678 0.58599 1.00000
O13 O 0.09299 0.65291 0.24899 1.00000
O14 O 0.41013 0.33388 0.91377 1.00000
O15 O 0.75371 0.00299 0.58257 1.00000
O16 O 0.65291 0.09299 0.25101 1.00000
O17 O 0.00299 0.75371 0.91743 1.00000
O18 O 0.33388 0.41013 0.58623 1.00000
O19 O 0.05584 0.19769 0.60468 1.00000
O20 O 0.39404 0.85781 0.27905 1.00000
O21 O 0.72182 0.52716 0.94230 1.00000
O22 O 0.85781 0.39404 0.22095 1.00000
O23 O 0.19769 0.05584 0.89532 1.00000
O24 O 0.52716 0.72182 0.55770 1.00000
O25 O 0.24627 0.58367 0.41728 1.00000
O26 O 0.58367 0.24627 0.08272 1.00000
O27 O 0.90738 0.90738 0.75000 1.00000
O28 O 0.66581 0.99322 0.41401 1.00000
O29 O 0.99322 0.66581 0.08599 1.00000
O30 O 0.35517 0.35517 0.75000 1.00000
O31 O 0.24629 0.99701 0.41743 1.00000
O32 O 0.58987 0.66612 0.08623 1.00000
O33 O 0.90701 0.34709 0.75101 1.00000
O34 O 0.66612 0.58987 0.41377 1.00000
O35 O 0.99701 0.24629 0.08257 1.00000
O36 O 0.34709 0.90701 0.74899 1.00000
O37 O 0.95417 0.29116 0.41582 1.00000
O38 O 0.29116 0.95417 0.08418 1.00000
O39 O 0.62839 0.62839 0.75000 1.00000
O40 O 0.37161 0.37161 0.25000 1.00000
O41 O 0.70884 0.04583 0.91582 1.00000
O42 O 0.04583 0.70884 0.58418 1.00000
