Ca2P4PdO8

Alexandria ALEX

Alex-ID: agm005282239 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式

Ca2P4PdO8

Alex-ID

agm005282239

元素数

位点数

空间群

I4_1/amd (#141)

晶系

tetragonal

体积

704.50

Å³

晶胞参数 a

10.3354

晶胞参数 b

10.3354

晶胞参数 c

10.3354

α 角

125.57

β 角

125.57

γ 角

80.60

组成

元素组成（原子分数）

组成信息

化学式

Ca2P4PdO8

4.00 · 13.3%

8.00 · 26.7%

2.00 · 6.7%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.4010

eV/atom

形成能

-2.2758

eV/atom

校正后总能量

-209.2796

原始总能量

-198.0429

电子结构

间接带隙

1.4997

直接带隙

1.6346

费米能级态密度

-0.0003

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D8_100_spg70

分解产物

P3Pd7 Ca4P6O19 P2Pd Ca2P2O7

计算时间

2023-05-15 07:30:13.310945

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: agm005282239).

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 agm005282239
data_agm005282239
_cell_length_a     10.33536
_cell_length_b     10.33536
_cell_length_c     10.33536
_cell_angle_alpha  125.56607
_cell_angle_beta   125.56607
_cell_angle_gamma  80.60251
_cell_volume       704.50319
_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
  Ca1 Ca 0.37500 0.62500 0.75000 1.00000
  Ca2 Ca 0.37500 0.62500 0.25000 1.00000
  Ca3 Ca 0.37500 0.12500 0.75000 1.00000
  Ca4 Ca 0.87500 0.62500 0.25000 1.00000
  P1 P 0.69567 0.42512 0.72945 1.00000
  P2 P 0.57488 0.30433 0.27055 1.00000
  P3 P 0.03378 0.30433 0.72945 1.00000
  P4 P 0.05433 0.82488 0.77055 1.00000
  P5 P 0.69567 0.96622 0.27055 1.00000
  P6 P 0.17512 0.94567 0.22945 1.00000
  P7 P 0.71622 0.94567 0.77055 1.00000
  P8 P 0.05433 0.28378 0.22945 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  O1 O 0.81660 0.86557 0.31419 1.00000
  O2 O 0.13443 0.18340 0.68581 1.00000
  O3 O 0.49759 0.44862 0.31419 1.00000
  O4 O 0.93340 0.38443 0.18581 1.00000
  O5 O 0.55138 0.50241 0.68581 1.00000
  O6 O 0.61557 0.06660 0.81419 1.00000
  O7 O 0.25241 0.80138 0.18581 1.00000
  O8 O 0.19862 0.74759 0.81419 1.00000
  O9 O 0.81660 0.50241 0.95103 1.00000
  O10 O 0.49759 0.18340 0.04897 1.00000
  O11 O 0.13443 0.44862 0.95103 1.00000
  O12 O 0.93340 0.74759 0.54897 1.00000
  O13 O 0.55138 0.86557 0.04897 1.00000
  O14 O 0.25241 0.06660 0.45103 1.00000
  O15 O 0.61557 0.80138 0.54897 1.00000
  O16 O 0.19862 0.38443 0.45103 1.00000

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