PH6PdCI3

Alexandria ALEX

Alex-ID: agm007377743 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

PH6PdCI3

Alex-ID

agm007377743

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

506.85

Å³

晶胞参数 a

5.0700

晶胞参数 b

9.7087

晶胞参数 c

10.3053

α 角

90.19

β 角

87.71

γ 角

90.07

组成

元素组成（原子分数）

组成信息

化学式

PH6PdCI3

2.00 · 8.3%

12.00 · 50.0%

2.00 · 8.3%

6.00 · 25.0%

能量与稳定性

凸包上方能量

0.0497

eV/atom

形成能

-0.2212

eV/atom

校正后总能量

-93.1397

原始总能量

-93.1397

电子结构

间接带隙

0.1652

直接带隙

0.1652

费米能级态密度

2.1876

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3E6_39_spg1

分解产物

PH4I P2Pd I H4C PdI2

计算时间

2024-05-10 01:35:21.268998

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: agm007377743).

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 agm007377743
data_agm007377743
_cell_length_a     5.07000
_cell_length_b     9.70866
_cell_length_c     10.30528
_cell_angle_alpha  90.18846
_cell_angle_beta   87.70844
_cell_angle_gamma  90.07215
_cell_volume       506.84716
_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
  P1 P 0.52196 0.02796 0.02683 1.00000
  P2 P 0.47632 0.52887 0.45342 1.00000
  H1 H 0.24076 0.85410 0.94322 1.00000
  H2 H 0.24196 0.00875 0.84616 1.00000
  H3 H 0.51407 0.89164 0.83284 1.00000
  H4 H 0.33826 0.09059 0.11624 1.00000
  H5 H 0.67543 0.93437 0.09649 1.00000
  H6 H 0.69476 0.13090 0.97509 1.00000
  H7 H 0.75353 0.50729 0.63489 1.00000
  H8 H 0.47915 0.39125 0.64577 1.00000
  H9 H 0.75325 0.35345 0.53578 1.00000
  H10 H 0.30389 0.63184 0.50571 1.00000
  H11 H 0.66172 0.59148 0.36517 1.00000
  H12 H 0.32263 0.43606 0.38221 1.00000
  Pd1 Pd 0.91094 0.01227 0.44327 1.00000
  Pd2 Pd 0.08823 0.51580 0.03758 1.00000
  C1 C 0.36289 0.93660 0.89970 1.00000
  C2 C 0.63208 0.43609 0.57997 1.00000
  I1 I 0.40520 0.06989 0.50798 1.00000
  I2 I 0.59428 0.57276 0.97286 1.00000
  I3 I 0.09926 0.30497 0.87244 1.00000
  I4 I 0.07311 0.71310 0.21733 1.00000
  I5 I 0.89861 0.80340 0.60938 1.00000
  I6 I 0.92669 0.20917 0.26432 1.00000

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