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Ba2Na2CaGa4F20

Alexandria ALEX

Alex-ID: agm010764978 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Ba2Na2CaGa4F20
Alex-ID
agm010764978
元素数
5
位点数
58
空间群
P2_1/c (#14)
晶系
monoclinic
体积
811.56
ų
晶胞参数 a
20.1616
Å
晶胞参数 b
5.5309
Å
晶胞参数 c
9.1031
Å
α 角
53.08
°
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
Ba2Na2CaGa4F20
Ba
4.00 · 6.9%
Na
4.00 · 6.9%
Ca
2.00 · 3.4%
Ga
8.00 · 13.8%
F
40.00 · 69.0%

能量与稳定性

凸包上方能量
0.0162
eV/atom
形成能
-3.3916
eV/atom
校正后总能量
-294.7412
eV
原始总能量
-294.7411
eV

电子结构

间接带隙
5.5781
eV
直接带隙
5.5968
eV
费米能级态密度
0.0000
总磁矩
0.6033
μB

其他信息

原型 ID

AB2C2D4E20_0_spg14

分解产物

NaCaGaF6 Ba3Na2Ga4F20 NaGaF4 CaGaF5

计算时间

2024-10-04 21:16:54.722384

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: agm010764978).

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 agm010764978
data_agm010764978
_cell_length_a     20.16160
_cell_length_b     5.53089
_cell_length_c     9.10305
_cell_angle_alpha  53.08126
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       811.55670
_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 0.27878 0.01370 0.97635 1.00000
  Ba2 Ba 0.22122 0.01370 0.47635 1.00000
  Ba3 Ba 0.72122 0.98630 0.02365 1.00000
  Ba4 Ba 0.77878 0.98630 0.52365 1.00000
  Na1 Na 0.09260 0.28654 0.76200 1.00000
  Na2 Na 0.40740 0.28654 0.26200 1.00000
  Na3 Na 0.90740 0.71346 0.23800 1.00000
  Na4 Na 0.59260 0.71346 0.73800 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.36592 0.59489 0.44635 1.00000
  Ga2 Ga 0.13408 0.59489 0.94635 1.00000
  Ga3 Ga 0.63408 0.40511 0.55365 1.00000
  Ga4 Ga 0.86592 0.40511 0.05365 1.00000
  Ga5 Ga 0.09599 0.76128 0.27362 1.00000
  Ga6 Ga 0.40401 0.76128 0.77362 1.00000
  Ga7 Ga 0.90401 0.23872 0.72638 1.00000
  Ga8 Ga 0.59599 0.23872 0.22638 1.00000
  F1 F 0.43877 0.69992 0.28407 1.00000
  F2 F 0.06123 0.69992 0.78407 1.00000
  F3 F 0.56123 0.30008 0.71593 1.00000
  F4 F 0.93877 0.30008 0.21593 1.00000
  F5 F 0.18895 0.79285 0.26382 1.00000
  F6 F 0.31105 0.79285 0.76382 1.00000
  F7 F 0.81105 0.20715 0.73618 1.00000
  F8 F 0.68895 0.20715 0.23618 1.00000
  F9 F 0.32513 0.98499 0.27490 1.00000
  F10 F 0.17487 0.98499 0.77490 1.00000
  F11 F 0.67487 0.01501 0.72510 1.00000
  F12 F 0.82513 0.01501 0.22510 1.00000
  F13 F 0.31833 0.44968 0.33051 1.00000
  F14 F 0.18167 0.44968 0.83051 1.00000
  F15 F 0.68167 0.55032 0.66949 1.00000
  F16 F 0.81833 0.55032 0.16949 1.00000
  F17 F 0.50488 0.22501 0.19404 1.00000
  F18 F 0.99512 0.22501 0.69404 1.00000
  F19 F 0.49512 0.77499 0.80596 1.00000
  F20 F 0.00488 0.77499 0.30596 1.00000
  F21 F 0.39842 0.76558 0.98519 1.00000
  F22 F 0.10158 0.76558 0.48519 1.00000
  F23 F 0.60158 0.23442 0.01481 1.00000
  F24 F 0.89842 0.23442 0.51481 1.00000
  F25 F 0.40632 0.33030 0.91631 1.00000
  F26 F 0.09368 0.33030 0.41631 1.00000
  F27 F 0.59368 0.66970 0.08369 1.00000
  F28 F 0.90632 0.66970 0.58369 1.00000
  F29 F 0.29400 0.47911 0.60973 1.00000
  F30 F 0.20600 0.47911 0.10973 1.00000
  F31 F 0.70600 0.52089 0.39027 1.00000
  F32 F 0.79400 0.52089 0.89027 1.00000
  F33 F 0.41068 0.78660 0.54888 1.00000
  F34 F 0.08932 0.78660 0.04888 1.00000
  F35 F 0.58932 0.21340 0.45112 1.00000
  F36 F 0.91068 0.21340 0.95112 1.00000
  F37 F 0.40874 0.20972 0.61475 1.00000
  F38 F 0.09126 0.20972 0.11475 1.00000
  F39 F 0.59126 0.79028 0.38525 1.00000
  F40 F 0.90874 0.79028 0.88525 1.00000
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