CsDyP3HO10

Alexandria ALEX

Alex-ID: agm006337073 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsDyP3HO10

Alex-ID

agm006337073

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

456.35

Å³

晶胞参数 a

7.0292

晶胞参数 b

7.8219

晶胞参数 c

8.8227

α 角

76.22

β 角

76.50

γ 角

82.05

组成

元素组成（原子分数）

组成信息

化学式

CsDyP3HO10

2.00 · 6.3%

6.00 · 18.8%

2.00 · 6.3%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0026

eV/atom

形成能

-2.8733

eV/atom

校正后总能量

-240.9684

原始总能量

-226.9226

电子结构

间接带隙

5.4835

直接带隙

5.5461

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3E10_16_spg2

分解产物

CsP2H5O8 CsDyP2O7 Dy(PO3)3 CsPO3

计算时间

2024-12-05 08:12:18

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: agm006337073).

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 agm006337073
data_agm006337073
_cell_length_a     7.02924
_cell_length_b     7.82193
_cell_length_c     8.82273
_cell_angle_alpha  76.22376
_cell_angle_beta   76.49587
_cell_angle_gamma  82.05281
_cell_volume       456.35496
_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
  Cs1 Cs 0.31088 0.28618 0.98032 1.00000
  Cs2 Cs 0.68912 0.71382 0.01968 1.00000
  Dy1 Dy 0.72814 0.62949 0.50884 1.00000
  Dy2 Dy 0.27186 0.37051 0.49116 1.00000
  P1 P 0.81989 0.31280 0.34416 1.00000
  P2 P 0.84972 0.24630 0.79108 1.00000
  P3 P 0.15028 0.75370 0.20892 1.00000
  P4 P 0.34039 0.95029 0.38179 1.00000
  P5 P 0.18011 0.68720 0.65584 1.00000
  P6 P 0.65961 0.04971 0.61821 1.00000
  H1 H 0.17080 0.77553 0.94309 1.00000
  H2 H 0.82920 0.22447 0.05691 1.00000
  O1 O 0.78623 0.16896 0.97568 1.00000
  O2 O 0.96184 0.37430 0.42488 1.00000
  O3 O 0.46760 0.16052 0.64510 1.00000
  O4 O 0.37557 0.57082 0.62011 1.00000
  O5 O 0.65814 0.85165 0.64914 1.00000
  O6 O 0.78108 0.10987 0.43861 1.00000
  O7 O 0.20363 0.91926 0.26964 1.00000
  O8 O 0.10652 0.69232 0.82969 1.00000
  O9 O 0.21892 0.89013 0.56139 1.00000
  O10 O 0.53240 0.83948 0.35490 1.00000
  O11 O 0.79637 0.08074 0.73036 1.00000
  O12 O 0.34186 0.14835 0.35086 1.00000
  O13 O 0.93142 0.74099 0.26414 1.00000
  O14 O 0.89348 0.30768 0.17031 1.00000
  O15 O 0.28297 0.58924 0.25948 1.00000
  O16 O 0.71703 0.41076 0.74052 1.00000
  O17 O 0.03816 0.62570 0.57512 1.00000
  O18 O 0.62443 0.42918 0.37989 1.00000
  O19 O 0.06858 0.25901 0.73586 1.00000
  O20 O 0.21377 0.83104 0.02432 1.00000

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