SrH4Ir(OF3)2

Alexandria ALEX

Alex-ID: agm005234976 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

SrH4Ir(OF3)2

Alex-ID

agm005234976

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

683.99

Å³

晶胞参数 a

6.1196

晶胞参数 b

9.8998

晶胞参数 c

12.0455

α 角

90.00

β 角

110.40

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

SrH4Ir(OF3)2

4.00 · 7.1%

16.00 · 28.6%

4.00 · 7.1%

8.00 · 14.3%

24.00 · 42.9%

能量与稳定性

凸包上方能量

0.1174

eV/atom

形成能

-2.1655

eV/atom

校正后总能量

-289.0646

原始总能量

-283.4463

电子结构

间接带隙

0.0000

直接带隙

0.0006

费米能级态密度

38.1839

总磁矩

4.0572

μB

其他信息

原型 ID

ABC2D4E6_2_spg14

分解产物

SrH2F4 IrO2 HF

计算时间

2024-10-19 03:26:36

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: agm005234976).

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 agm005234976
data_agm005234976
_cell_length_a     6.11961
_cell_length_b     9.89984
_cell_length_c     12.04551
_cell_angle_alpha  90.00000
_cell_angle_beta   110.39860
_cell_angle_gamma  90.00000
_cell_volume       683.99327
_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
  Sr1 Sr 0.76976 0.32075 0.95000 1.00000
  Sr2 Sr 0.76976 0.17925 0.45000 1.00000
  Sr3 Sr 0.23024 0.67925 0.05000 1.00000
  Sr4 Sr 0.23024 0.82075 0.55000 1.00000
  H1 H 0.31863 0.15475 0.94070 1.00000
  H2 H 0.31863 0.34525 0.44070 1.00000
  H3 H 0.68137 0.84525 0.05930 1.00000
  H4 H 0.68137 0.65475 0.55930 1.00000
  H5 H 0.30008 0.34746 0.06788 1.00000
  H6 H 0.30008 0.15254 0.56788 1.00000
  H7 H 0.69992 0.65254 0.93212 1.00000
  H8 H 0.69992 0.84746 0.43212 1.00000
  H9 H 0.21584 0.39954 0.17082 1.00000
  H10 H 0.21584 0.10046 0.67082 1.00000
  H11 H 0.78416 0.60046 0.82918 1.00000
  H12 H 0.78416 0.89954 0.32918 1.00000
  H13 H 0.46835 0.14469 0.07631 1.00000
  H14 H 0.46835 0.35531 0.57631 1.00000
  H15 H 0.53165 0.85531 0.92369 1.00000
  H16 H 0.53165 0.64469 0.42369 1.00000
  Ir1 Ir 0.86772 0.96449 0.76943 1.00000
  Ir2 Ir 0.86772 0.53551 0.26943 1.00000
  Ir3 Ir 0.13228 0.03551 0.23057 1.00000
  Ir4 Ir 0.13228 0.46449 0.73057 1.00000
  O1 O 0.43009 0.20493 0.00792 1.00000
  O2 O 0.43009 0.29507 0.50792 1.00000
  O3 O 0.56991 0.79507 0.99208 1.00000
  O4 O 0.56991 0.70493 0.49208 1.00000
  O5 O 0.19575 0.41306 0.08662 1.00000
  O6 O 0.19575 0.08694 0.58662 1.00000
  O7 O 0.80425 0.58694 0.91338 1.00000
  O8 O 0.80425 0.91306 0.41338 1.00000
  F1 F 0.58023 0.85320 0.73298 1.00000
  F2 F 0.58023 0.64680 0.23298 1.00000
  F3 F 0.41977 0.14680 0.26702 1.00000
  F4 F 0.41977 0.35320 0.76702 1.00000
  F5 F 0.72402 0.09114 0.84784 1.00000
  F6 F 0.72402 0.40886 0.34784 1.00000
  F7 F 0.27598 0.90886 0.15216 1.00000
  F8 F 0.27598 0.59114 0.65216 1.00000
  F9 F 0.15927 0.07166 0.80800 1.00000
  F10 F 0.15927 0.42834 0.30800 1.00000
  F11 F 0.84073 0.92834 0.19200 1.00000
  F12 F 0.84073 0.57166 0.69200 1.00000
  F13 F 0.00691 0.83948 0.68662 1.00000
  F14 F 0.00691 0.66052 0.18662 1.00000
  F15 F 0.99309 0.16052 0.31338 1.00000
  F16 F 0.99309 0.33948 0.81338 1.00000
  F17 F 0.71792 0.06257 0.62024 1.00000
  F18 F 0.71792 0.43743 0.12024 1.00000
  F19 F 0.28208 0.93743 0.37976 1.00000
  F20 F 0.28208 0.56257 0.87976 1.00000
  F21 F 0.01281 0.86305 0.91565 1.00000
  F22 F 0.01281 0.63695 0.41565 1.00000
  F23 F 0.98719 0.13695 0.08435 1.00000
  F24 F 0.98719 0.36305 0.58435 1.00000

获取直接链接