BaYF5

Alexandria ALEX

Alex-ID: agm005254785 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

BaYF5

Alex-ID

agm005254785

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

474.24

Å³

晶胞参数 a

7.6738

晶胞参数 b

7.6688

晶胞参数 c

8.0604

α 角

88.81

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

BaYF5

4.00 · 14.3%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.0312

eV/atom

形成能

-4.3328

eV/atom

校正后总能量

-183.2723

原始总能量

-183.2723

电子结构

间接带隙

6.7074

直接带隙

6.7297

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC5_264_spg11

分解产物

Ba4Y3F17 BaY2F8

计算时间

2023-05-11 06:33:57.515111

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: agm005254785).

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 agm005254785
data_agm005254785
_cell_length_a     7.67376
_cell_length_b     7.66883
_cell_length_c     8.06037
_cell_angle_alpha  88.80818
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       474.23987
_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 0.25085 0.14383 0.96737 1.00000
  Ba2 Ba 0.25079 0.67314 0.23909 1.00000
  Ba3 Ba 0.75085 0.85617 0.03263 1.00000
  Ba4 Ba 0.75079 0.32686 0.76091 1.00000
  Y1 Y 0.75087 0.31046 0.24228 1.00000
  Y2 Y 0.75080 0.78741 0.51950 1.00000
  Y3 Y 0.25080 0.21259 0.48050 1.00000
  Y4 Y 0.25087 0.68954 0.75772 1.00000
  F1 F 0.75097 0.06671 0.39022 1.00000
  F2 F 0.25103 0.48750 0.95486 1.00000
  F3 F 0.25067 0.02565 0.27776 1.00000
  F4 F 0.58619 0.17628 0.04490 1.00000
  F5 F 0.54545 0.66020 0.68855 1.00000
  F6 F 0.95619 0.66036 0.68853 1.00000
  F7 F 0.91562 0.17627 0.04499 1.00000
  F8 F 0.56359 0.76818 0.31524 1.00000
  F9 F 0.93795 0.76806 0.31518 1.00000
  F10 F 0.25075 0.51639 0.53926 1.00000
  F11 F 0.41562 0.82373 0.95501 1.00000
  F12 F 0.75075 0.48361 0.46074 1.00000
  F13 F 0.43795 0.23194 0.68482 1.00000
  F14 F 0.06359 0.23182 0.68476 1.00000
  F15 F 0.08619 0.82372 0.95510 1.00000
  F16 F 0.75067 0.97435 0.72224 1.00000
  F17 F 0.45619 0.33964 0.31147 1.00000
  F18 F 0.04545 0.33980 0.31145 1.00000
  F19 F 0.25097 0.93329 0.60978 1.00000
  F20 F 0.75103 0.51250 0.04514 1.00000

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