BaTb2Si2O7F2

Alexandria ALEX

Alex-ID: agm010706643 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

BaTb2Si2O7F2

Alex-ID

agm010706643

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

390.99

Å³

晶胞参数 a

5.2698

晶胞参数 b

6.9247

晶胞参数 c

11.8447

α 角

93.03

β 角

102.21

γ 角

110.82

组成

元素组成（原子分数）

组成信息

化学式

BaTb2Si2O7F2

2.00 · 7.1%

4.00 · 14.3%

14.00 · 50.0%

4.00 · 14.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.7878

eV/atom

校正后总能量

-225.2216

原始总能量

-215.3895

电子结构

间接带隙

5.0042

直接带隙

5.0077

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D2E7_4_spg2

分解产物

BaTb2Si2O7F2

计算时间

2024-11-08 13:53:55.748725

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: agm010706643).

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 agm010706643
data_agm010706643
_cell_length_a     5.26979
_cell_length_b     6.92467
_cell_length_c     11.84467
_cell_angle_alpha  93.02867
_cell_angle_beta   102.20719
_cell_angle_gamma  110.81560
_cell_volume       390.98992
_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 0.59822 0.38590 0.74922 1.00000
  Ba2 Ba 0.40178 0.61410 0.25078 1.00000
  Tb1 Tb 0.32104 0.79683 0.87744 1.00000
  Tb2 Tb 0.67896 0.20317 0.12256 1.00000
  Tb3 Tb 0.18347 0.80706 0.54498 1.00000
  Tb4 Tb 0.81653 0.19294 0.45502 1.00000
  Si1 Si 0.76851 0.93194 0.71853 1.00000
  Si2 Si 0.23149 0.06806 0.28147 1.00000
  Si3 Si 0.12903 0.24952 0.93361 1.00000
  Si4 Si 0.87097 0.75048 0.06639 1.00000
  O1 O 0.82157 0.07458 0.84702 1.00000
  O2 O 0.17843 0.92542 0.15298 1.00000
  O3 O 0.37021 0.14520 0.94416 1.00000
  O4 O 0.62979 0.85480 0.05584 1.00000
  O5 O 0.07398 0.29937 0.05933 1.00000
  O6 O 0.92602 0.70063 0.94067 1.00000
  O7 O 0.20889 0.44676 0.86003 1.00000
  O8 O 0.79111 0.55324 0.13997 1.00000
  O9 O 0.47716 0.73142 0.71211 1.00000
  O10 O 0.52284 0.26858 0.28789 1.00000
  O11 O 0.66732 0.05494 0.61531 1.00000
  O12 O 0.33268 0.94506 0.38469 1.00000
  O13 O 0.03852 0.87160 0.71513 1.00000
  O14 O 0.96148 0.12840 0.28487 1.00000
  F1 F 0.79289 0.82910 0.44040 1.00000
  F2 F 0.20711 0.17090 0.55960 1.00000
  F3 F 0.15862 0.52088 0.43213 1.00000
  F4 F 0.84138 0.47912 0.56787 1.00000

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