Na2(ZrBr3)3

Alexandria ALEX

Alex-ID: agm005607419 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Na2(ZrBr3)3

Alex-ID

agm005607419

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

870.24

Å³

晶胞参数 a

10.2935

晶胞参数 b

10.2536

晶胞参数 c

10.2536

α 角

119.22

β 角

101.34

γ 角

101.34

组成

元素组成（原子分数）

组成信息

化学式

Na2(ZrBr3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.0674

eV/atom

形成能

-1.3197

eV/atom

校正后总能量

-123.6274

原始总能量

-123.6274

电子结构

间接带隙

0.0154

直接带隙

0.0725

费米能级态密度

10.7857

总磁矩

4.0060

μB

其他信息

原型 ID

A2B3C9_29_spg12

分解产物

ZrBr2 ZrBr3 NaBr

计算时间

2023-06-14 08:24:27.284089

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: agm005607419).

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 agm005607419
data_agm005607419
_cell_length_a     10.29347
_cell_length_b     10.25357
_cell_length_c     10.25357
_cell_angle_alpha  119.22357
_cell_angle_beta   101.33675
_cell_angle_gamma  101.33675
_cell_volume       870.23937
_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 0.13761 0.53778 0.21820 1.00000
  Na2 Na 0.86239 0.78180 0.46222 1.00000
  Na3 Na 0.86239 0.46222 0.78180 1.00000
  Na4 Na 0.13761 0.21820 0.53778 1.00000
  Zr1 Zr 0.36944 0.14713 0.14713 1.00000
  Zr2 Zr 0.63056 0.85287 0.85287 1.00000
  Zr3 Zr 0.64963 0.04480 0.23362 1.00000
  Zr4 Zr 0.35037 0.76638 0.95520 1.00000
  Zr5 Zr 0.35037 0.95520 0.76638 1.00000
  Zr6 Zr 0.64963 0.23362 0.04480 1.00000
  Br1 Br 0.50000 0.21453 0.78547 1.00000
  Br2 Br 0.15982 0.48166 0.89484 1.00000
  Br3 Br 0.15982 0.89484 0.48166 1.00000
  Br4 Br 0.84018 0.51834 0.10516 1.00000
  Br5 Br 0.78704 0.68274 0.68274 1.00000
  Br6 Br 0.21296 0.31726 0.31726 1.00000
  Br7 Br 0.52618 0.43241 0.21747 1.00000
  Br8 Br 0.47382 0.78253 0.56759 1.00000
  Br9 Br 0.47382 0.56759 0.78253 1.00000
  Br10 Br 0.52618 0.21747 0.43241 1.00000
  Br11 Br 0.16054 0.67867 0.67867 1.00000
  Br12 Br 0.81754 0.88964 0.10320 1.00000
  Br13 Br 0.81754 0.10320 0.88964 1.00000
  Br14 Br 0.18246 0.11036 0.89680 1.00000
  Br15 Br 0.18246 0.89680 0.11036 1.00000
  Br16 Br 0.50000 0.78547 0.21453 1.00000
  Br17 Br 0.83946 0.32133 0.32133 1.00000
  Br18 Br 0.84018 0.10516 0.51834 1.00000

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