Na2CaHf2(GeO4)3

Alexandria ALEX

Alex-ID: agm010748282 · 空间群: I4_1/acd (#142)

Alexandria Database API

基础信息

化学式

Na2CaHf2(GeO4)3

Alex-ID

agm010748282

元素数

位点数

空间群

I4_1/acd (#142)

晶系

tetragonal

体积

1,023.26

Å³

晶胞参数 a

10.9952

晶胞参数 b

10.9952

晶胞参数 c

10.9952

α 角

109.51

β 角

109.51

γ 角

109.40

组成

元素组成（原子分数）

组成信息

化学式

Na2CaHf2(GeO4)3

8.00 · 10.0%

4.00 · 5.0%

8.00 · 10.0%

12.00 · 15.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.8985

eV/atom

校正后总能量

-623.4718

原始总能量

-589.7619

电子结构

间接带隙

3.4349

直接带隙

3.4555

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D3E12_0_spg142

分解产物

Na2CaHf2(GeO4)3

计算时间

2024-09-05 09:23:38.524712

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: agm010748282).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010748282
data_agm010748282
_cell_length_a     10.99519
_cell_length_b     10.99519
_cell_length_c     10.99519
_cell_angle_alpha  109.50606
_cell_angle_beta   109.50606
_cell_angle_gamma  109.40157
_cell_volume       1023.25899
_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 0.75318 0.87500 0.37818 1.00000
  Na2 Na 0.62500 0.24682 0.12182 1.00000
  Na3 Na 0.25318 0.87500 0.87818 1.00000
  Na4 Na 0.12500 0.50318 0.87818 1.00000
  Na5 Na 0.62500 0.74682 0.62182 1.00000
  Na6 Na 0.49682 0.37500 0.62182 1.00000
  Na7 Na 0.12500 0.00318 0.37818 1.00000
  Na8 Na 0.99682 0.37500 0.12182 1.00000
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.25000 0.25000 0.00000 1.00000
  Ca4 Ca 0.75000 0.75000 0.00000 1.00000
  Hf1 Hf 0.37500 0.62500 0.75000 1.00000
  Hf2 Hf 0.37500 0.12500 0.75000 1.00000
  Hf3 Hf 0.37500 0.12500 0.25000 1.00000
  Hf4 Hf 0.37500 0.62500 0.25000 1.00000
  Hf5 Hf 0.87500 0.62500 0.75000 1.00000
  Hf6 Hf 0.87500 0.12500 0.75000 1.00000
  Hf7 Hf 0.87500 0.12500 0.25000 1.00000
  Hf8 Hf 0.87500 0.62500 0.25000 1.00000
  Ge1 Ge 0.12500 0.25106 0.62606 1.00000
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
  Ge3 Ge 0.50106 0.87500 0.12606 1.00000
  Ge4 Ge 0.75000 0.25000 0.50000 1.00000
  Ge5 Ge 0.00106 0.87500 0.62606 1.00000
  Ge6 Ge 0.62500 0.49894 0.37394 1.00000
  Ge7 Ge 0.12500 0.75106 0.12606 1.00000
  Ge8 Ge 0.24894 0.37500 0.37394 1.00000
  Ge9 Ge 0.00000 0.00000 0.00000 1.00000
  Ge10 Ge 0.74894 0.37500 0.87394 1.00000
  Ge11 Ge 0.25000 0.75000 0.50000 1.00000
  Ge12 Ge 0.62500 0.99894 0.87394 1.00000
  O1 O 0.96155 0.82361 0.44072 1.00000
  O2 O 0.17185 0.43729 0.66425 1.00000
  O3 O 0.25475 0.70524 0.64209 1.00000
  O4 O 0.97917 0.11711 0.44072 1.00000
  O5 O 0.68685 0.63733 0.14209 1.00000
  O6 O 0.68729 0.92185 0.16425 1.00000
  O7 O 0.79476 0.24525 0.35791 1.00000
  O8 O 0.75475 0.11267 0.54952 1.00000
  O9 O 0.99240 0.72695 0.66425 1.00000
  O10 O 0.88733 0.43685 0.64209 1.00000
  O11 O 0.47917 0.03845 0.86206 1.00000
  O12 O 0.36267 0.50475 0.04952 1.00000
  O13 O 0.77305 0.50760 0.33575 1.00000
  O14 O 0.36711 0.72917 0.94072 1.00000
  O15 O 0.49240 0.82815 0.26545 1.00000
  O16 O 0.07815 0.24240 0.76545 1.00000
  O17 O 0.46155 0.02083 0.13794 1.00000
  O18 O 0.45524 0.31315 0.95048 1.00000
  O19 O 0.56315 0.20524 0.45048 1.00000
  O20 O 0.86711 0.92639 0.63794 1.00000
  O21 O 0.67639 0.53845 0.55928 1.00000
  O22 O 0.47695 0.31271 0.23455 1.00000
  O23 O 0.18729 0.02305 0.76545 1.00000
  O24 O 0.17639 0.61711 0.13794 1.00000
  O25 O 0.57361 0.63289 0.36206 1.00000
  O26 O 0.56271 0.22695 0.73455 1.00000
  O27 O 0.27305 0.93729 0.26545 1.00000
  O28 O 0.07361 0.71155 0.94072 1.00000
  O29 O 0.88289 0.32361 0.86206 1.00000
  O30 O 0.18685 0.04476 0.04952 1.00000
  O31 O 0.29476 0.93685 0.54952 1.00000
  O32 O 0.28845 0.22917 0.36206 1.00000
  O33 O 0.67185 0.00760 0.73455 1.00000
  O34 O 0.25760 0.42185 0.23455 1.00000
  O35 O 0.38289 0.52083 0.55928 1.00000
  O36 O 0.97695 0.74240 0.16425 1.00000
  O37 O 0.27083 0.21155 0.63794 1.00000
  O38 O 0.38733 0.74525 0.45048 1.00000
  O39 O 0.86267 0.81315 0.85791 1.00000
  O40 O 0.75760 0.52305 0.83575 1.00000
  O41 O 0.99525 0.13733 0.95048 1.00000
  O42 O 0.95524 0.00475 0.14209 1.00000
  O43 O 0.06271 0.32815 0.33575 1.00000
  O44 O 0.06315 0.61267 0.35791 1.00000
  O45 O 0.77083 0.13289 0.05928 1.00000
  O46 O 0.49525 0.54476 0.85791 1.00000
  O47 O 0.57815 0.81271 0.83575 1.00000
  O48 O 0.78845 0.42639 0.05928 1.00000

获取直接链接