CsNa2Ga2(BO3)3

Alexandria ALEX

Alex-ID: agm010748154 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsNa2Ga2(BO3)3

Alex-ID

agm010748154

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

502.73

Å³

晶胞参数 a

5.1734

晶胞参数 b

7.4425

晶胞参数 c

13.2585

α 角

80.50

β 角

87.66

γ 角

87.50

组成

元素组成（原子分数）

组成信息

化学式

CsNa2Ga2(BO3)3

2.00 · 5.9%

4.00 · 11.8%

6.00 · 17.6%

18.00 · 52.9%

能量与稳定性

凸包上方能量

0.0260

eV/atom

形成能

-2.5225

eV/atom

校正后总能量

-234.1826

原始总能量

-221.5413

电子结构

间接带隙

2.9459

直接带隙

3.1341

费米能级态密度

0.0000

总磁矩

0.0478

μB

其他信息

原型 ID

AB2C2D3E9_1_spg13

分解产物

NaGaO2 Na3GaB4O9 Cs2Ga2B2O7

计算时间

2024-10-02 23:11:33.268286

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: agm010748154).

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 agm010748154
data_agm010748154
_cell_length_a     5.17342
_cell_length_b     7.44252
_cell_length_c     13.25849
_cell_angle_alpha  80.50493
_cell_angle_beta   87.66352
_cell_angle_gamma  87.50323
_cell_volume       502.73111
_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
  Cs1 Cs 0.23081 0.05019 0.25372 1.00000
  Cs2 Cs 0.76919 0.94981 0.74628 1.00000
  Na1 Na 0.19757 0.48660 0.10430 1.00000
  Na2 Na 0.18495 0.52612 0.36863 1.00000
  Na3 Na 0.80243 0.51340 0.89570 1.00000
  Na4 Na 0.81505 0.47388 0.63137 1.00000
  Ga1 Ga 0.73136 0.77713 0.07235 1.00000
  Ga2 Ga 0.70640 0.22428 0.44001 1.00000
  Ga3 Ga 0.26864 0.22287 0.92765 1.00000
  Ga4 Ga 0.29360 0.77572 0.55999 1.00000
  B1 B 0.31418 0.51995 0.74992 1.00000
  B2 B 0.68582 0.48005 0.25008 1.00000
  B3 B 0.76757 0.17442 0.03719 1.00000
  B4 B 0.79625 0.82901 0.45952 1.00000
  B5 B 0.23243 0.82558 0.96281 1.00000
  B6 B 0.20375 0.17099 0.54048 1.00000
  O1 O 0.01146 0.25164 0.02952 1.00000
  O2 O 0.98854 0.74836 0.97048 1.00000
  O3 O 0.16509 0.61487 0.66928 1.00000
  O4 O 0.94083 0.22483 0.54489 1.00000
  O5 O 0.83491 0.38513 0.33072 1.00000
  O6 O 0.83123 0.61285 0.18450 1.00000
  O7 O 0.28961 0.00683 0.59563 1.00000
  O8 O 0.27271 0.98881 0.89910 1.00000
  O9 O 0.71039 0.99317 0.40437 1.00000
  O10 O 0.72729 0.01119 0.10090 1.00000
  O11 O 0.62498 0.71000 0.51557 1.00000
  O12 O 0.57219 0.27588 0.98369 1.00000
  O13 O 0.37502 0.29000 0.48443 1.00000
  O14 O 0.42781 0.72412 0.01631 1.00000
  O15 O 0.43843 0.44609 0.23933 1.00000
  O16 O 0.56157 0.55391 0.76067 1.00000
  O17 O 0.16877 0.38715 0.81550 1.00000
  O18 O 0.05917 0.77517 0.45511 1.00000

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