NaZn(AsO3)3

Alexandria ALEX

Alex-ID: agm021908752 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式

NaZn(AsO3)3

Alex-ID

agm021908752

元素数

位点数

空间群

P2_12_12_1 (#19)

晶系

orthorhombic

体积

810.56

Å³

晶胞参数 a

9.0722

晶胞参数 b

9.3733

晶胞参数 c

9.5319

α 角

90.00

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

NaZn(AsO3)3

4.00 · 7.1%

12.00 · 21.4%

36.00 · 64.3%

能量与稳定性

凸包上方能量

0.0266

eV/atom

形成能

-1.7539

eV/atom

校正后总能量

-342.8978

原始总能量

-317.6154

电子结构

间接带隙

2.3924

直接带隙

2.3924

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3D9_13_spg19

分解产物

NaZnAsO4 Na7As11O31 Zn(AsO3)2

计算时间

2024-12-06 02:03:54

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: agm021908752).

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 agm021908752
data_agm021908752
_cell_length_a     9.07223
_cell_length_b     9.37327
_cell_length_c     9.53189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       810.55877
_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 0.86967 0.65486 0.32206 1.00000
  Na2 Na 0.63033 0.34514 0.82206 1.00000
  Na3 Na 0.13033 0.15486 0.17794 1.00000
  Na4 Na 0.36967 0.84514 0.67794 1.00000
  Zn1 Zn 0.65200 0.62641 0.60935 1.00000
  Zn2 Zn 0.84800 0.37359 0.10935 1.00000
  Zn3 Zn 0.34800 0.12641 0.89065 1.00000
  Zn4 Zn 0.15200 0.87359 0.39065 1.00000
  As1 As 0.80196 0.68043 0.92239 1.00000
  As2 As 0.02381 0.67557 0.66251 1.00000
  As3 As 0.18610 0.53330 0.18782 1.00000
  As4 As 0.31390 0.46670 0.68782 1.00000
  As5 As 0.47619 0.32443 0.16251 1.00000
  As6 As 0.69804 0.31957 0.42239 1.00000
  As7 As 0.19804 0.18043 0.57761 1.00000
  As8 As 0.97619 0.17557 0.83749 1.00000
  As9 As 0.81390 0.03330 0.31218 1.00000
  As10 As 0.68610 0.96670 0.81218 1.00000
  As11 As 0.52381 0.82443 0.33749 1.00000
  As12 As 0.30196 0.81957 0.07761 1.00000
  O1 O 0.96362 0.73891 0.82971 1.00000
  O2 O 0.63012 0.69400 0.40494 1.00000
  O3 O 0.85104 0.60604 0.07497 1.00000
  O4 O 0.22737 0.64678 0.03907 1.00000
  O5 O 0.88191 0.61494 0.56773 1.00000
  O6 O 0.41991 0.60358 0.63558 1.00000
  O7 O 0.13389 0.63635 0.32302 1.00000
  O8 O 0.68924 0.58620 0.81723 1.00000
  O9 O 0.13462 0.53379 0.73051 1.00000
  O10 O 0.36538 0.46621 0.23051 1.00000
  O11 O 0.81076 0.41380 0.31723 1.00000
  O12 O 0.36611 0.36365 0.82302 1.00000
  O13 O 0.08009 0.39642 0.13558 1.00000
  O14 O 0.61809 0.38506 0.06773 1.00000
  O15 O 0.27263 0.35322 0.53907 1.00000
  O16 O 0.64896 0.39396 0.57497 1.00000
  O17 O 0.86988 0.30600 0.90494 1.00000
  O18 O 0.53638 0.26109 0.32971 1.00000
  O19 O 0.03638 0.23891 0.67029 1.00000
  O20 O 0.36988 0.19400 0.09506 1.00000
  O21 O 0.14896 0.10604 0.42503 1.00000
  O22 O 0.77263 0.14678 0.46093 1.00000
  O23 O 0.11809 0.11494 0.93227 1.00000
  O24 O 0.58009 0.10358 0.86442 1.00000
  O25 O 0.86611 0.13635 0.17698 1.00000
  O26 O 0.31076 0.08620 0.68277 1.00000
  O27 O 0.86538 0.03379 0.76949 1.00000
  O28 O 0.63462 0.96621 0.26949 1.00000
  O29 O 0.18924 0.91380 0.18277 1.00000
  O30 O 0.63389 0.86365 0.67698 1.00000
  O31 O 0.91991 0.89642 0.36442 1.00000
  O32 O 0.38191 0.88506 0.43227 1.00000
  O33 O 0.72737 0.85322 0.96093 1.00000
  O34 O 0.35104 0.89396 0.92503 1.00000
  O35 O 0.13012 0.80600 0.59506 1.00000
  O36 O 0.46362 0.76109 0.17029 1.00000

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