Er6PC3

Alexandria ALEX

Alex-ID: agm005986264 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Er6PC3

Alex-ID

agm005986264

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

412.36

Å³

晶胞参数 a

3.6297

晶胞参数 b

12.2447

晶胞参数 c

10.2284

α 角

114.89

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

Er6PC3

12.00 · 60.0%

2.00 · 10.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0441

eV/atom

形成能

-0.5435

eV/atom

校正后总能量

-131.7879

原始总能量

-131.7879

电子结构

间接带隙

0.0000

直接带隙

0.0198

费米能级态密度

9.8833

总磁矩

2.8274

μB

其他信息

原型 ID

AB3C6_337_spg11

分解产物

Er4PC2 Er2C

计算时间

2023-09-13 18:19:35

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: agm005986264).

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 agm005986264
data_agm005986264
_cell_length_a     3.62965
_cell_length_b     12.24470
_cell_length_c     10.22836
_cell_angle_alpha  114.89040
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.36458
_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
  Er1 Er 0.75000 0.40542 0.58883 1.00000
  Er2 Er 0.25000 0.59458 0.41117 1.00000
  Er3 Er 0.75000 0.92576 0.07221 1.00000
  Er4 Er 0.25000 0.07424 0.92779 1.00000
  Er5 Er 0.75000 0.42640 0.07896 1.00000
  Er6 Er 0.25000 0.57360 0.92104 1.00000
  Er7 Er 0.75000 0.72922 0.24786 1.00000
  Er8 Er 0.25000 0.27078 0.75214 1.00000
  Er9 Er 0.75000 0.10337 0.43913 1.00000
  Er10 Er 0.25000 0.89663 0.56087 1.00000
  Er11 Er 0.75000 0.75551 0.73656 1.00000
  Er12 Er 0.25000 0.24449 0.26344 1.00000
  P1 P 0.75000 0.08296 0.70899 1.00000
  P2 P 0.25000 0.91704 0.29101 1.00000
  C1 C 0.75000 0.42839 0.83752 1.00000
  C2 C 0.25000 0.57161 0.16248 1.00000
  C3 C 0.75000 0.74243 0.49266 1.00000
  C4 C 0.25000 0.25757 0.50734 1.00000
  C5 C 0.75000 0.13040 0.11715 1.00000
  C6 C 0.25000 0.86960 0.88285 1.00000

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