NaGaBP2H3O10

Alexandria ALEX

Alex-ID: agm005271845 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

NaGaBP2H3O10

Alex-ID

agm005271845

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

358.12

Å³

晶胞参数 a

6.6879

晶胞参数 b

6.6879

晶胞参数 c

9.1747

α 角

69.80

β 角

69.80

γ 角

76.20

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

0.0015

eV/atom

形成能

-2.3494

eV/atom

校正后总能量

-246.8736

原始总能量

-232.8278

电子结构

间接带隙

4.9277

直接带隙

4.9277

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E3F10_1_spg15

分解产物

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

计算时间

2024-10-04 22:06:10

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: agm005271845).

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 agm005271845
data_agm005271845
_cell_length_a     6.68786
_cell_length_b     6.68786
_cell_length_c     9.17465
_cell_angle_alpha  69.80485
_cell_angle_beta   69.80485
_cell_angle_gamma  76.20113
_cell_volume       358.12126
_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 0.13442 0.86558 0.25000 1.00000
  Na2 Na 0.86558 0.13442 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 0.46608 0.53392 0.75000 1.00000
  B2 B 0.53392 0.46608 0.25000 1.00000
  P1 P 0.28910 0.15997 0.82145 1.00000
  P2 P 0.84003 0.71090 0.67855 1.00000
  P3 P 0.71090 0.84003 0.17855 1.00000
  P4 P 0.15997 0.28910 0.32145 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
  H3 H 0.32390 0.69975 0.92394 1.00000
  H4 H 0.30025 0.67610 0.57606 1.00000
  H5 H 0.67610 0.30025 0.07606 1.00000
  H6 H 0.69975 0.32390 0.42394 1.00000
  O1 O 0.08077 0.27355 0.18827 1.00000
  O2 O 0.72645 0.91923 0.31173 1.00000
  O3 O 0.91923 0.72645 0.81173 1.00000
  O4 O 0.27355 0.08077 0.68827 1.00000
  O5 O 0.46502 0.31467 0.74972 1.00000
  O6 O 0.68533 0.53498 0.75028 1.00000
  O7 O 0.53498 0.68533 0.25028 1.00000
  O8 O 0.31467 0.46502 0.24972 1.00000
  O9 O 0.30638 0.57301 0.90011 1.00000
  O10 O 0.42699 0.69362 0.59989 1.00000
  O11 O 0.69362 0.42699 0.09989 1.00000
  O12 O 0.57301 0.30638 0.40011 1.00000
  O13 O 0.36138 0.96772 0.95634 1.00000
  O14 O 0.03228 0.63862 0.54366 1.00000
  O15 O 0.63862 0.03228 0.04366 1.00000
  O16 O 0.96772 0.36138 0.45634 1.00000
  O17 O 0.06595 0.27893 0.88923 1.00000
  O18 O 0.72107 0.93405 0.61077 1.00000
  O19 O 0.93405 0.72107 0.11077 1.00000
  O20 O 0.27893 0.06595 0.38923 1.00000

获取直接链接