Ca2HfGaGe2O9F

Alexandria ALEX

Alex-ID: agm010346056 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ca2HfGaGe2O9F

Alex-ID

agm010346056

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

208.88

Å³

晶胞参数 a

5.4915

晶胞参数 b

5.7364

晶胞参数 c

7.5679

α 角

105.30

β 角

102.36

γ 角

106.85

组成

元素组成（原子分数）

组成信息

化学式

Ca2HfGaGe2O9F

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

0.0284

eV/atom

形成能

-2.9872

eV/atom

校正后总能量

-120.0610

原始总能量

-113.7404

电子结构

间接带隙

3.5503

直接带隙

3.5536

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

ABCD2E2F9_6_spg1

分解产物

CaHfGe2O7 Ca3Ga2(GeO4)3 Ga2O3 CaF2 HfO2

计算时间

2024-08-24 23:55:10.969326

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: agm010346056).

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 agm010346056
data_agm010346056
_cell_length_a     5.49151
_cell_length_b     5.73637
_cell_length_c     7.56795
_cell_angle_alpha  105.30027
_cell_angle_beta   102.36188
_cell_angle_gamma  106.85409
_cell_volume       208.88493
_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
  Ca1 Ca 0.15394 0.83453 0.81045 1.00000
  Ca2 Ca 0.84332 0.16923 0.19121 1.00000
  Hf1 Hf 0.50846 0.49534 0.48334 1.00000
  Ga1 Ga 0.50462 0.49821 0.01543 1.00000
  Ge1 Ge 0.17955 0.80829 0.24050 1.00000
  Ge2 Ge 0.81551 0.19267 0.75948 1.00000
  O1 O 0.56519 0.17762 0.87637 1.00000
  O2 O 0.19048 0.60292 0.37697 1.00000
  O3 O 0.42342 0.82000 0.11506 1.00000
  O4 O 0.81791 0.40146 0.62565 1.00000
  O5 O 0.22486 0.12218 0.39133 1.00000
  O6 O 0.11491 0.26586 0.94869 1.00000
  O7 O 0.77154 0.87676 0.61539 1.00000
  O8 O 0.88088 0.73677 0.04988 1.00000
  O9 O 0.60652 0.43688 0.24875 1.00000
  F1 F 0.39888 0.56128 0.75149 1.00000

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