Na3(CoBr4)2

Alexandria ALEX

Alex-ID: agm005648285 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

Na3(CoBr4)2

Alex-ID

agm005648285

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

802.73

Å³

晶胞参数 a

8.6307

晶胞参数 b

9.0896

晶胞参数 c

11.6262

α 角

90.00

β 角

90.00

γ 角

118.34

组成

元素组成（原子分数）

组成信息

化学式

Na3(CoBr4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0490

eV/atom

形成能

-0.8374

eV/atom

校正后总能量

-84.9467

原始总能量

-84.9467

电子结构

间接带隙

0.0000

直接带隙

0.0007

费米能级态密度

20.6705

总磁矩

14.0002

μB

其他信息

原型 ID

A2B3C8_25_spg64

分解产物

CoBr2 CoBr3 NaBr

计算时间

2023-06-16 02:15:13.115075

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: agm005648285).

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 agm005648285
data_agm005648285
_cell_length_a     8.63067
_cell_length_b     9.08963
_cell_length_c     11.62617
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.34331
_cell_volume       802.72794
_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 0.61111 0.72222 0.25000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.88889 0.27778 0.75000 1.00000
  Na4 Na 0.11111 0.72222 0.25000 1.00000
  Na5 Na 0.00000 0.00000 0.00000 1.00000
  Na6 Na 0.38889 0.27778 0.75000 1.00000
  Co1 Co 0.61896 0.23793 0.12180 1.00000
  Co2 Co 0.88104 0.76207 0.62180 1.00000
  Co3 Co 0.11896 0.23793 0.37820 1.00000
  Co4 Co 0.38104 0.76207 0.87820 1.00000
  Br1 Br 0.60393 0.75228 0.98958 1.00000
  Br2 Br 0.64834 0.75228 0.51042 1.00000
  Br3 Br 0.00359 0.00718 0.74347 1.00000
  Br4 Br 0.76346 0.52692 0.74556 1.00000
  Br5 Br 0.49641 0.99282 0.24347 1.00000
  Br6 Br 0.73654 0.47308 0.24556 1.00000
  Br7 Br 0.10393 0.75228 0.51042 1.00000
  Br8 Br 0.85166 0.24772 0.01042 1.00000
  Br9 Br 0.14834 0.75228 0.98958 1.00000
  Br10 Br 0.89607 0.24772 0.48958 1.00000
  Br11 Br 0.99641 0.99282 0.25653 1.00000
  Br12 Br 0.50359 0.00718 0.75653 1.00000
  Br13 Br 0.23654 0.47308 0.25444 1.00000
  Br14 Br 0.26346 0.52692 0.75444 1.00000
  Br15 Br 0.35166 0.24772 0.48958 1.00000
  Br16 Br 0.39607 0.24772 0.01042 1.00000

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