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Ba2Na2Ga2PO4F9

Alexandria ALEX

Alex-ID: agm010249043 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Ba2Na2Ga2PO4F9
Alex-ID
agm010249043
元素数
6
位点数
80
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,145.96
ų
晶胞参数 a
11.0422
Å
晶胞参数 b
5.5421
Å
晶胞参数 c
19.4182
Å
α 角
74.65
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba2Na2Ga2PO4F9
Ba
8.00 · 10.0%
Na
8.00 · 10.0%
Ga
8.00 · 10.0%
P
4.00 · 5.0%
O
16.00 · 20.0%
F
36.00 · 45.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.2662
eV/atom
校正后总能量
-463.5786
eV
原始总能量
-452.3420
eV

电子结构

间接带隙
4.9060
eV
直接带隙
4.9684
eV
费米能级态密度
0.0000
总磁矩
0.5786
μB

其他信息

原型 ID

AB2C2D2E4F9_0_spg14

分解产物

Ba2Na2Ga2PO4F9

计算时间

2024-08-24 23:57:04.218261

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: agm010249043).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm010249043
data_agm010249043
_cell_length_a     11.04224
_cell_length_b     5.54215
_cell_length_c     19.41819
_cell_angle_alpha  74.65038
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1145.95932
_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
  Ba1 Ba 0.03549 0.32756 0.15884 1.00000
  Ba2 Ba 0.96451 0.67244 0.84116 1.00000
  Ba3 Ba 0.53549 0.67244 0.34116 1.00000
  Ba4 Ba 0.96350 0.63068 0.35837 1.00000
  Ba5 Ba 0.53650 0.63068 0.85837 1.00000
  Ba6 Ba 0.46350 0.36932 0.14163 1.00000
  Ba7 Ba 0.03650 0.36932 0.64163 1.00000
  Ba8 Ba 0.46451 0.32756 0.65884 1.00000
  Na1 Na 0.76302 0.49468 0.02007 1.00000
  Na2 Na 0.24202 0.20061 0.85274 1.00000
  Na3 Na 0.75798 0.79939 0.14726 1.00000
  Na4 Na 0.23698 0.50532 0.97993 1.00000
  Na5 Na 0.25798 0.20061 0.35274 1.00000
  Na6 Na 0.26302 0.50532 0.47993 1.00000
  Na7 Na 0.73698 0.49468 0.52007 1.00000
  Na8 Na 0.74202 0.79939 0.64726 1.00000
  Ga1 Ga 0.25215 0.79295 0.75766 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.24785 0.79295 0.25766 1.00000
  Ga4 Ga 0.50000 0.00000 0.50000 1.00000
  Ga5 Ga 0.75215 0.20705 0.74234 1.00000
  Ga6 Ga 0.74785 0.20705 0.24234 1.00000
  Ga7 Ga 0.50000 0.00000 0.00000 1.00000
  Ga8 Ga 0.00000 0.00000 0.50000 1.00000
  P1 P 0.75096 0.10120 0.91042 1.00000
  P2 P 0.74904 0.10120 0.41042 1.00000
  P3 P 0.25096 0.89880 0.58958 1.00000
  P4 P 0.24904 0.89880 0.08958 1.00000
  O1 O 0.20971 0.96332 0.16057 1.00000
  O2 O 0.33167 0.06364 0.52995 1.00000
  O3 O 0.70971 0.03668 0.33943 1.00000
  O4 O 0.83167 0.93636 0.97005 1.00000
  O5 O 0.76053 0.38253 0.90434 1.00000
  O6 O 0.88307 0.00732 0.42271 1.00000
  O7 O 0.61693 0.00732 0.92271 1.00000
  O8 O 0.73947 0.38253 0.40434 1.00000
  O9 O 0.66833 0.93636 0.47005 1.00000
  O10 O 0.26053 0.61747 0.59566 1.00000
  O11 O 0.23947 0.61747 0.09566 1.00000
  O12 O 0.16833 0.06364 0.02995 1.00000
  O13 O 0.11693 0.99268 0.57729 1.00000
  O14 O 0.29029 0.96332 0.66057 1.00000
  O15 O 0.79029 0.03668 0.83943 1.00000
  O16 O 0.38307 0.99268 0.07729 1.00000
  F1 F 0.27957 0.63113 0.35820 1.00000
  F2 F 0.45773 0.21621 0.40649 1.00000
  F3 F 0.63322 0.95853 0.73320 1.00000
  F4 F 0.77957 0.36887 0.14180 1.00000
  F5 F 0.13322 0.04147 0.76680 1.00000
  F6 F 0.63202 0.47140 0.23686 1.00000
  F7 F 0.86798 0.47140 0.73686 1.00000
  F8 F 0.62426 0.01130 0.21119 1.00000
  F9 F 0.87574 0.01130 0.71119 1.00000
  F10 F 0.54227 0.78379 0.59351 1.00000
  F11 F 0.12426 0.98870 0.28881 1.00000
  F12 F 0.04227 0.21621 0.90649 1.00000
  F13 F 0.60068 0.75680 0.06799 1.00000
  F14 F 0.22043 0.63113 0.85820 1.00000
  F15 F 0.62153 0.40755 0.76154 1.00000
  F16 F 0.94276 0.27213 0.03449 1.00000
  F17 F 0.89932 0.75680 0.56799 1.00000
  F18 F 0.72043 0.36887 0.64180 1.00000
  F19 F 0.10068 0.24320 0.43201 1.00000
  F20 F 0.37847 0.59245 0.23846 1.00000
  F21 F 0.13202 0.52860 0.26314 1.00000
  F22 F 0.44276 0.72787 0.46551 1.00000
  F23 F 0.41936 0.73034 0.97269 1.00000
  F24 F 0.58064 0.26966 0.02731 1.00000
  F25 F 0.12153 0.59245 0.73846 1.00000
  F26 F 0.55724 0.27213 0.53449 1.00000
  F27 F 0.37574 0.98870 0.78881 1.00000
  F28 F 0.39932 0.24320 0.93201 1.00000
  F29 F 0.87847 0.40755 0.26154 1.00000
  F30 F 0.36798 0.52860 0.76314 1.00000
  F31 F 0.86678 0.95853 0.23320 1.00000
  F32 F 0.95773 0.78379 0.09351 1.00000
  F33 F 0.05724 0.72787 0.96551 1.00000
  F34 F 0.08064 0.73034 0.47269 1.00000
  F35 F 0.91936 0.26966 0.52731 1.00000
  F36 F 0.36678 0.04147 0.26680 1.00000
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