K2CrPCO7

Alexandria ALEX

Alex-ID: agm010897176 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式

K2CrPCO7

Alex-ID

agm010897176

元素数

位点数

空间群

Pmn2_1 (#31)

晶系

orthorhombic

体积

352.19

Å³

晶胞参数 a

5.6075

晶胞参数 b

6.4712

晶胞参数 c

9.7056

α 角

90.00

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

K2CrPCO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0042

eV/atom

形成能

-2.4058

eV/atom

校正后总能量

-180.0771

原始总能量

-166.2191

电子结构

间接带隙

2.4561

直接带隙

2.4561

费米能级态密度

0.0000

总磁矩

5.9995

μB

其他信息

原型 ID

ABCD2E7_58_spg4

分解产物

K2CrPCO7

计算时间

2024-04-06 20:59:57

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: agm010897176).

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 agm010897176
data_agm010897176
_cell_length_a     5.60751
_cell_length_b     6.47122
_cell_length_c     9.70558
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.19009
_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
  K1 K 0.50000 0.76220 0.56685 1.00000
  K2 K 0.00000 0.26220 0.43315 1.00000
  K3 K 0.00000 0.55765 0.79352 1.00000
  K4 K 0.50000 0.05765 0.20648 1.00000
  Cr1 Cr 0.50000 0.24410 0.84679 1.00000
  Cr2 Cr 0.00000 0.74410 0.15321 1.00000
  P1 P 0.50000 0.74860 0.93165 1.00000
  P2 P 0.00000 0.24860 0.06835 1.00000
  C1 C 0.50000 0.24188 0.59375 1.00000
  C2 C 0.00000 0.74188 0.40625 1.00000
  O1 O 0.00000 0.72172 0.53622 1.00000
  O2 O 0.50000 0.22172 0.46378 1.00000
  O3 O 0.30288 0.25055 0.66741 1.00000
  O4 O 0.19712 0.75055 0.33259 1.00000
  O5 O 0.69712 0.25055 0.66741 1.00000
  O6 O 0.80288 0.75055 0.33259 1.00000
  O7 O 0.50000 0.93604 0.83120 1.00000
  O8 O 0.00000 0.43604 0.16880 1.00000
  O9 O 0.50000 0.55831 0.83199 1.00000
  O10 O 0.00000 0.05831 0.16801 1.00000
  O11 O 0.22747 0.25001 0.97974 1.00000
  O12 O 0.27253 0.75001 0.02026 1.00000
  O13 O 0.72747 0.75001 0.02026 1.00000
  O14 O 0.77253 0.25001 0.97974 1.00000

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