CaCr4(PO4)4

Alexandria ALEX

Alex-ID: agm005277657 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CaCr4(PO4)4

Alex-ID

agm005277657

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

323.72

Å³

晶胞参数 a

5.6321

晶胞参数 b

6.4542

晶胞参数 c

9.4069

α 角

76.01

β 角

81.52

γ 角

78.85

组成

元素组成（原子分数）

组成信息

化学式

CaCr4(PO4)4

1.00 · 4.0%

4.00 · 16.0%

16.00 · 64.0%

能量与稳定性

凸包上方能量

0.0737

eV/atom

形成能

-2.6104

eV/atom

校正后总能量

-206.7251

原始总能量

-187.4365

电子结构

间接带隙

0.9562

直接带隙

1.1641

费米能级态密度

-0.0239

总磁矩

14.0000

μB

其他信息

原型 ID

AB4C4D16_14_spg1

分解产物

Cr2P2O7 CaCr2P2O9

计算时间

2023-05-10 11:48:30.008095

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: agm005277657).

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 agm005277657
data_agm005277657
_cell_length_a     5.63206
_cell_length_b     6.45416
_cell_length_c     9.40689
_cell_angle_alpha  76.00903
_cell_angle_beta   81.52467
_cell_angle_gamma  78.85475
_cell_volume       323.71621
_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 0.06860 0.06187 0.67932 1.00000
  Cr1 Cr 0.68894 0.34078 0.92563 1.00000
  Cr2 Cr 0.13777 0.54962 0.71092 1.00000
  Cr3 Cr 0.86389 0.44325 0.29082 1.00000
  Cr4 Cr 0.31397 0.66253 0.08801 1.00000
  P1 P 0.80477 0.78679 0.96304 1.00000
  P2 P 0.69761 0.65104 0.59295 1.00000
  P3 P 0.30321 0.35418 0.40535 1.00000
  P4 P 0.19501 0.21212 0.03767 1.00000
  O1 O 0.61159 0.67078 0.92509 1.00000
  O2 O 0.05795 0.71048 0.87667 1.00000
  O3 O 0.75657 0.03195 0.89558 1.00000
  O4 O 0.19052 0.26481 0.86391 1.00000
  O5 O 0.82045 0.43352 0.70208 1.00000
  O6 O 0.88386 0.79933 0.60143 1.00000
  O7 O 0.43086 0.72473 0.65426 1.00000
  O8 O 0.29503 0.36970 0.56931 1.00000
  O9 O 0.70513 0.60791 0.44135 1.00000
  O10 O 0.56508 0.28966 0.34325 1.00000
  O11 O 0.11404 0.19903 0.41445 1.00000
  O12 O 0.17221 0.56365 0.30352 1.00000
  O13 O 0.81501 0.72875 0.13025 1.00000
  O14 O 0.26932 0.97306 0.09177 1.00000
  O15 O 0.94146 0.30259 0.11028 1.00000
  O16 O 0.38045 0.34077 0.07058 1.00000

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