PdC2S2(O4F)2

Alexandria ALEX

Alex-ID: agm006228352 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

PdC2S2(O4F)2

Alex-ID

agm006228352

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,018.98

Å³

晶胞参数 a

15.2777

晶胞参数 b

7.6294

晶胞参数 c

11.4321

α 角

49.88

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

PdC2S2(O4F)2

4.00 · 6.7%

8.00 · 13.3%

32.00 · 53.3%

8.00 · 13.3%

能量与稳定性

凸包上方能量

0.1504

eV/atom

形成能

-1.6157

eV/atom

校正后总能量

-394.5494

原始总能量

-366.7685

电子结构

间接带隙

2.4049

直接带隙

2.4074

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D2E8_13_spg14

分解产物

S(OF)2 Pd3S PdSO4 CO2 SO2

计算时间

2024-04-12 03:09:13.512991

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: agm006228352).

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 agm006228352
data_agm006228352
_cell_length_a     15.27773
_cell_length_b     7.62941
_cell_length_c     11.43207
_cell_angle_alpha  49.88035
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1018.98024
_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
  Pd1 Pd 0.13902 0.72492 0.80572 1.00000
  Pd2 Pd 0.63902 0.27508 0.69428 1.00000
  Pd3 Pd 0.86098 0.27508 0.19428 1.00000
  Pd4 Pd 0.36098 0.72492 0.30572 1.00000
  C1 C 0.76011 0.46562 0.08554 1.00000
  C2 C 0.60409 0.45816 0.74688 1.00000
  C3 C 0.39591 0.54184 0.25312 1.00000
  C4 C 0.23989 0.53438 0.91446 1.00000
  C5 C 0.89591 0.45816 0.24688 1.00000
  C6 C 0.10409 0.54184 0.75312 1.00000
  C7 C 0.26011 0.53438 0.41446 1.00000
  C8 C 0.73989 0.46562 0.58554 1.00000
  S1 S 0.55710 0.89454 0.22753 1.00000
  S2 S 0.18270 0.87093 0.00330 1.00000
  S3 S 0.68270 0.12907 0.49670 1.00000
  S4 S 0.31730 0.87093 0.50330 1.00000
  S5 S 0.44290 0.10546 0.77247 1.00000
  S6 S 0.05710 0.10546 0.27247 1.00000
  S7 S 0.81730 0.12907 0.99670 1.00000
  S8 S 0.94290 0.89454 0.72753 1.00000
  O1 O 0.21352 0.06101 0.98934 1.00000
  O2 O 0.69979 0.57589 0.02222 1.00000
  O3 O 0.07047 0.26227 0.10985 1.00000
  O4 O 0.39234 0.89944 0.86990 1.00000
  O5 O 0.41913 0.43297 0.22328 1.00000
  O6 O 0.28648 0.06101 0.48934 1.00000
  O7 O 0.80021 0.57589 0.52222 1.00000
  O8 O 0.72181 0.35177 0.38582 1.00000
  O9 O 0.60766 0.10056 0.13010 1.00000
  O10 O 0.57047 0.73773 0.39015 1.00000
  O11 O 0.89234 0.10056 0.63010 1.00000
  O12 O 0.19979 0.42411 0.47778 1.00000
  O13 O 0.46153 0.94945 0.18081 1.00000
  O14 O 0.82801 0.05857 0.15356 1.00000
  O15 O 0.03847 0.94945 0.68081 1.00000
  O16 O 0.67199 0.05857 0.65356 1.00000
  O17 O 0.17199 0.94143 0.84644 1.00000
  O18 O 0.42953 0.26227 0.60985 1.00000
  O19 O 0.32801 0.94143 0.34644 1.00000
  O20 O 0.91913 0.56703 0.27672 1.00000
  O21 O 0.77819 0.35177 0.88582 1.00000
  O22 O 0.92953 0.73773 0.89015 1.00000
  O23 O 0.27819 0.64823 0.61418 1.00000
  O24 O 0.96153 0.05055 0.31919 1.00000
  O25 O 0.53847 0.05055 0.81919 1.00000
  O26 O 0.08087 0.43297 0.72328 1.00000
  O27 O 0.71352 0.93899 0.51066 1.00000
  O28 O 0.58087 0.56703 0.77672 1.00000
  O29 O 0.30021 0.42411 0.97778 1.00000
  O30 O 0.10766 0.89944 0.36990 1.00000
  O31 O 0.22181 0.64823 0.11418 1.00000
  O32 O 0.78648 0.93899 0.01066 1.00000
  F1 F 0.91908 0.74815 0.67518 1.00000
  F2 F 0.91767 0.16442 0.94275 1.00000
  F3 F 0.41767 0.83558 0.55725 1.00000
  F4 F 0.08233 0.83558 0.05725 1.00000
  F5 F 0.58092 0.74815 0.17518 1.00000
  F6 F 0.58233 0.16442 0.44275 1.00000
  F7 F 0.08092 0.25185 0.32482 1.00000
  F8 F 0.41908 0.25185 0.82482 1.00000

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