NaGaBP2H3O10

Alexandria ALEX

Alex-ID: agm005226019 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

NaGaBP2H3O10

Alex-ID

agm005226019

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

472.19

Å³

晶胞参数 a

8.5817

晶胞参数 b

8.5817

晶胞参数 c

7.6106

α 角

73.51

β 角

73.51

γ 角

63.33

组成

元素组成（原子分数）

组成信息

化学式

NaGaBP2H3O10

2.00 · 5.6%

4.00 · 11.1%

6.00 · 16.7%

20.00 · 55.6%

能量与稳定性

凸包上方能量

0.1885

eV/atom

形成能

-2.1624

eV/atom

校正后总能量

-240.1409

原始总能量

-226.0951

电子结构

间接带隙

3.6832

直接带隙

3.6836

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E3F10_11_spg15

分解产物

NaP(HO2)2 NaB5(H2O5)2 B(HO)3 BPO4 GaPO4

计算时间

2024-10-19 04:42:05

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: agm005226019).

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 agm005226019
data_agm005226019
_cell_length_a     8.58171
_cell_length_b     8.58171
_cell_length_c     7.61055
_cell_angle_alpha  73.50900
_cell_angle_beta   73.50900
_cell_angle_gamma  63.33343
_cell_volume       472.19018
_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 0.84844 0.15156 0.25000 1.00000
  Na2 Na 0.15156 0.84844 0.75000 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  B1 B 0.76152 0.23848 0.75000 1.00000
  B2 B 0.23848 0.76152 0.25000 1.00000
  P1 P 0.30305 0.19137 0.77347 1.00000
  P2 P 0.80863 0.69695 0.72653 1.00000
  P3 P 0.69695 0.80863 0.22653 1.00000
  P4 P 0.19137 0.30305 0.27347 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
  H3 H 0.23081 0.56188 0.10997 1.00000
  H4 H 0.43812 0.76919 0.39003 1.00000
  H5 H 0.76919 0.43812 0.89003 1.00000
  H6 H 0.56188 0.23081 0.60997 1.00000
  O1 O 0.23217 0.44606 0.08641 1.00000
  O2 O 0.55394 0.76783 0.41359 1.00000
  O3 O 0.76783 0.55394 0.91359 1.00000
  O4 O 0.44606 0.23217 0.58641 1.00000
  O5 O 0.73998 0.21523 0.60265 1.00000
  O6 O 0.78477 0.26002 0.89735 1.00000
  O7 O 0.26002 0.78477 0.39735 1.00000
  O8 O 0.21523 0.73998 0.10265 1.00000
  O9 O 0.28481 0.04495 0.70605 1.00000
  O10 O 0.95505 0.71519 0.79395 1.00000
  O11 O 0.71519 0.95505 0.29395 1.00000
  O12 O 0.04495 0.28481 0.20605 1.00000
  O13 O 0.39207 0.13415 0.93903 1.00000
  O14 O 0.86585 0.60793 0.56097 1.00000
  O15 O 0.60793 0.86585 0.06097 1.00000
  O16 O 0.13415 0.39207 0.43903 1.00000
  O17 O 0.13010 0.35330 0.80464 1.00000
  O18 O 0.64670 0.86990 0.69536 1.00000
  O19 O 0.86990 0.64670 0.19536 1.00000
  O20 O 0.35330 0.13010 0.30464 1.00000

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