Ba2HfFeGe2O9F

Alexandria ALEX

Alex-ID: agm010343065 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ba2HfFeGe2O9F

Alex-ID

agm010343065

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

238.22

Å³

晶胞参数 a

5.9568

晶胞参数 b

5.9474

晶胞参数 c

7.6685

α 角

105.88

β 角

102.43

γ 角

106.13

组成

元素组成（原子分数）

组成信息

化学式

Ba2HfFeGe2O9F

2.00 · 12.5%

1.00 · 6.3%

2.00 · 12.5%

9.00 · 56.3%

1.00 · 6.3%

能量与稳定性

凸包上方能量

0.0392

eV/atom

形成能

-2.8747

eV/atom

校正后总能量

-123.5358

原始总能量

-114.4822

电子结构

间接带隙

2.6140

直接带隙

2.6207

费米能级态密度

0.0000

总磁矩

5.0704

μB

其他信息

原型 ID

ABCD2E2F9_6_spg1

分解产物

BaGeO3 BaHf(GeO3)3 Fe2O3 BaF2 HfO2

计算时间

2024-06-01 02:00:51.868818

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: agm010343065).

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 agm010343065
data_agm010343065
_cell_length_a     5.95678
_cell_length_b     5.94742
_cell_length_c     7.66848
_cell_angle_alpha  105.88133
_cell_angle_beta   102.42683
_cell_angle_gamma  106.13180
_cell_volume       238.22113
_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 0.16156 0.83479 0.78041 1.00000
  Ba2 Ba 0.83948 0.16936 0.21530 1.00000
  Hf1 Hf 0.50206 0.49449 0.48559 1.00000
  Fe1 Fe 0.50407 0.49926 0.01329 1.00000
  Ge1 Ge 0.19244 0.80940 0.25641 1.00000
  Ge2 Ge 0.80685 0.19303 0.74403 1.00000
  O1 O 0.59388 0.20402 0.87499 1.00000
  O2 O 0.21032 0.62384 0.40575 1.00000
  O3 O 0.40329 0.79952 0.12210 1.00000
  O4 O 0.78960 0.37728 0.59473 1.00000
  O5 O 0.26001 0.12587 0.40817 1.00000
  O6 O 0.10839 0.27916 0.90351 1.00000
  O7 O 0.73433 0.87161 0.60144 1.00000
  O8 O 0.89205 0.72226 0.09276 1.00000
  O9 O 0.54634 0.42183 0.23668 1.00000
  F1 F 0.45535 0.57427 0.76482 1.00000

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