CaSnP2O7

Alexandria ALEX

Alex-ID: agm005283915 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CaSnP2O7

Alex-ID

agm005283915

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

299.65

Å³

晶胞参数 a

6.5659

晶胞参数 b

7.0551

晶胞参数 c

7.0236

α 角

86.96

β 角

88.57

γ 角

67.27

组成

元素组成（原子分数）

组成信息

化学式

CaSnP2O7

2.00 · 9.1%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0067

eV/atom

形成能

-2.7883

eV/atom

校正后总能量

-164.4062

原始总能量

-154.5741

电子结构

间接带隙

3.7282

直接带隙

3.7401

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D7_68_spg2

分解产物

Sn2P2O7 Ca2P2O7

计算时间

2023-05-09 05:36:00.062401

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: agm005283915).

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 agm005283915
data_agm005283915
_cell_length_a     6.56588
_cell_length_b     7.05509
_cell_length_c     7.02356
_cell_angle_alpha  86.96343
_cell_angle_beta   88.56778
_cell_angle_gamma  67.26631
_cell_volume       299.65059
_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 0.31347 0.70473 0.63562 1.00000
  Ca2 Ca 0.68653 0.29527 0.36438 1.00000
  Sn1 Sn 0.25951 0.11188 0.15081 1.00000
  Sn2 Sn 0.74049 0.88812 0.84919 1.00000
  P1 P 0.18162 0.66465 0.14834 1.00000
  P2 P 0.81838 0.33535 0.85166 1.00000
  P3 P 0.22308 0.23447 0.60456 1.00000
  P4 P 0.77692 0.76553 0.39544 1.00000
  O1 O 0.12502 0.74859 0.94023 1.00000
  O2 O 0.87498 0.25141 0.05977 1.00000
  O3 O 0.21940 0.82133 0.27390 1.00000
  O4 O 0.78060 0.17867 0.72610 1.00000
  O5 O 0.35911 0.44930 0.16577 1.00000
  O6 O 0.64089 0.55070 0.83423 1.00000
  O7 O 0.64536 0.63117 0.43258 1.00000
  O8 O 0.35464 0.36883 0.56742 1.00000
  O9 O 0.09037 0.22277 0.42765 1.00000
  O10 O 0.90963 0.77723 0.57235 1.00000
  O11 O 0.04592 0.35282 0.76684 1.00000
  O12 O 0.64035 0.98420 0.31553 1.00000
  O13 O 0.35965 0.01580 0.68447 1.00000
  O14 O 0.95408 0.64718 0.23316 1.00000

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