Ce6Sb3P

Alexandria ALEX

Alex-ID: agm003580744 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ce6Sb3P

Alex-ID

agm003580744

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

578.38

Å³

晶胞参数 a

6.1591

晶胞参数 b

8.4085

晶胞参数 c

11.1686

α 角

90.00

β 角

90.53

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ce6Sb3P

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.1777

eV/atom

形成能

-0.7964

eV/atom

校正后总能量

-122.6885

原始总能量

-122.6885

电子结构

间接带隙

0.0000

直接带隙

0.0008

费米能级态密度

68.0892

总磁矩

13.9282

μB

其他信息

原型 ID

AB3C6_295_spg58

分解产物

Ce3Sb Ce5Sb3P CeP

计算时间

2022-04-01 05:33:27.594417

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: agm003580744).

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 agm003580744
data_agm003580744
_cell_length_a     6.15905
_cell_length_b     8.40853
_cell_length_c     11.16858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.53457
_cell_angle_gamma  90.00000
_cell_volume       578.37992
_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
  Ce1 Ce 0.59435 0.13656 0.94305 1.00000
  Ce2 Ce 0.57863 0.18304 0.56595 1.00000
  Ce3 Ce 0.62591 0.48271 0.26409 1.00000
  Ce4 Ce 0.37409 0.51729 0.73591 1.00000
  Ce5 Ce 0.42137 0.81696 0.43405 1.00000
  Ce6 Ce 0.40565 0.86344 0.05695 1.00000
  Ce7 Ce 0.09435 0.36344 0.44305 1.00000
  Ce8 Ce 0.07863 0.31696 0.06595 1.00000
  Ce9 Ce 0.12591 0.01729 0.76409 1.00000
  Ce10 Ce 0.87409 0.98271 0.23591 1.00000
  Ce11 Ce 0.92137 0.68304 0.93405 1.00000
  Ce12 Ce 0.90565 0.63656 0.55695 1.00000
  Sb1 Sb 0.60355 0.86183 0.73987 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  Sb3 Sb 0.39645 0.13817 0.26013 1.00000
  Sb4 Sb 0.10355 0.63817 0.23987 1.00000
  Sb5 Sb 0.00000 0.00000 0.50000 1.00000
  Sb6 Sb 0.89645 0.36183 0.76013 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000

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