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NaSr3HfNi3(GeO3)8

Alexandria ALEX

Alex-ID: agm010344554 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式
NaSr3HfNi3(GeO3)8
Alex-ID
agm010344554
元素数
6
位点数
80
空间群
P2/c (#13)
晶系
monoclinic
体积
1,040.92
ų
晶胞参数 a
18.6515
Å
晶胞参数 b
5.5971
Å
晶胞参数 c
10.3469
Å
α 角
74.51
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
NaSr3HfNi3(GeO3)8
Na
2.00 · 2.5%
Sr
6.00 · 7.5%
Hf
2.00 · 2.5%
Ni
6.00 · 7.5%
Ge
16.00 · 20.0%
O
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.0573
eV/atom
形成能
-2.2893
eV/atom
校正后总能量
-562.4001
eV
原始总能量
-515.7061
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
4.3578
总磁矩
11.9294
μB

其他信息

原型 ID

ABC3D3E8F24_1_spg13

分解产物

Sr3NiGe5O14 SrHfGeO5 SrGe4O9 Na4Ge9O20 Ni2GeO4 Ni

计算时间

2024-08-24 23:52:17.998004

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010344554).

文献引用

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}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm010344554
data_agm010344554
_cell_length_a     18.65151
_cell_length_b     5.59714
_cell_length_c     10.34690
_cell_angle_alpha  74.50673
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1040.91584
_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
  Na1 Na 0.53418 0.50000 0.25000 1.00000
  Na2 Na 0.46582 0.50000 0.75000 1.00000
  Sr1 Sr 0.27575 0.00000 0.75000 1.00000
  Sr2 Sr 0.02750 0.50000 0.25000 1.00000
  Sr3 Sr 0.78142 0.00000 0.75000 1.00000
  Sr4 Sr 0.21858 0.00000 0.25000 1.00000
  Sr5 Sr 0.97250 0.50000 0.75000 1.00000
  Sr6 Sr 0.72425 0.00000 0.25000 1.00000
  Hf1 Hf 0.57605 0.00000 0.75000 1.00000
  Hf2 Hf 0.42395 0.00000 0.25000 1.00000
  Ni1 Ni 0.32704 0.50000 0.25000 1.00000
  Ni2 Ni 0.07999 0.00000 0.75000 1.00000
  Ni3 Ni 0.16810 0.50000 0.75000 1.00000
  Ni4 Ni 0.83190 0.50000 0.25000 1.00000
  Ni5 Ni 0.92001 0.00000 0.25000 1.00000
  Ni6 Ni 0.67296 0.50000 0.75000 1.00000
  Ge1 Ge 0.17329 0.32589 0.46794 1.00000
  Ge2 Ge 0.17329 0.67411 0.03206 1.00000
  Ge3 Ge 0.92376 0.82456 0.96923 1.00000
  Ge4 Ge 0.32641 0.32106 0.96288 1.00000
  Ge5 Ge 0.92376 0.17544 0.53077 1.00000
  Ge6 Ge 0.67359 0.32106 0.46288 1.00000
  Ge7 Ge 0.32641 0.67894 0.53712 1.00000
  Ge8 Ge 0.07624 0.82456 0.46923 1.00000
  Ge9 Ge 0.67359 0.67894 0.03712 1.00000
  Ge10 Ge 0.42175 0.81807 0.96309 1.00000
  Ge11 Ge 0.07624 0.17544 0.03077 1.00000
  Ge12 Ge 0.82671 0.32589 0.96794 1.00000
  Ge13 Ge 0.42175 0.18193 0.53691 1.00000
  Ge14 Ge 0.82671 0.67411 0.53206 1.00000
  Ge15 Ge 0.57825 0.81807 0.46309 1.00000
  Ge16 Ge 0.57825 0.18193 0.03691 1.00000
  O1 O 0.36408 0.62630 0.89148 1.00000
  O2 O 0.11516 0.12874 0.39416 1.00000
  O3 O 0.25543 0.29800 0.39035 1.00000
  O4 O 0.86461 0.63051 0.89364 1.00000
  O5 O 0.16647 0.23053 0.64327 1.00000
  O6 O 0.16647 0.76947 0.85673 1.00000
  O7 O 0.00541 0.79616 0.89337 1.00000
  O8 O 0.61360 0.12651 0.39234 1.00000
  O9 O 0.36408 0.37370 0.60852 1.00000
  O10 O 0.25543 0.70200 0.10965 1.00000
  O11 O 0.91664 0.72914 0.14461 1.00000
  O12 O 0.24273 0.28960 0.89540 1.00000
  O13 O 0.13539 0.63051 0.39364 1.00000
  O14 O 0.33598 0.22461 0.14341 1.00000
  O15 O 0.91664 0.27086 0.35539 1.00000
  O16 O 0.75727 0.28960 0.39540 1.00000
  O17 O 0.11516 0.87126 0.10584 1.00000
  O18 O 0.00541 0.20384 0.60663 1.00000
  O19 O 0.33598 0.77539 0.35659 1.00000
  O20 O 0.66402 0.22461 0.64341 1.00000
  O21 O 0.99459 0.79616 0.39337 1.00000
  O22 O 0.88484 0.12874 0.89416 1.00000
  O23 O 0.24273 0.71040 0.60460 1.00000
  O24 O 0.08336 0.72914 0.64461 1.00000
  O25 O 0.66402 0.77539 0.85659 1.00000
  O26 O 0.50594 0.80020 0.88539 1.00000
  O27 O 0.86461 0.36949 0.60636 1.00000
  O28 O 0.75727 0.71040 0.10460 1.00000
  O29 O 0.08336 0.27086 0.85539 1.00000
  O30 O 0.41729 0.73061 0.14212 1.00000
  O31 O 0.74457 0.29800 0.89035 1.00000
  O32 O 0.63592 0.62630 0.39148 1.00000
  O33 O 0.99459 0.20384 0.10663 1.00000
  O34 O 0.83353 0.23053 0.14327 1.00000
  O35 O 0.41729 0.26939 0.35788 1.00000
  O36 O 0.61360 0.87349 0.10766 1.00000
  O37 O 0.50594 0.19980 0.61461 1.00000
  O38 O 0.83353 0.76947 0.35673 1.00000
  O39 O 0.49406 0.80020 0.38539 1.00000
  O40 O 0.38640 0.12651 0.89234 1.00000
  O41 O 0.13539 0.36949 0.10636 1.00000
  O42 O 0.74457 0.70200 0.60965 1.00000
  O43 O 0.58271 0.73061 0.64212 1.00000
  O44 O 0.58271 0.26939 0.85788 1.00000
  O45 O 0.88484 0.87126 0.60584 1.00000
  O46 O 0.49406 0.19980 0.11461 1.00000
  O47 O 0.63592 0.37370 0.10852 1.00000
  O48 O 0.38640 0.87349 0.60766 1.00000
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