Dy10P3Se7

Alexandria ALEX

Alex-ID: agm008483232 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Dy10P3Se7

Alex-ID

agm008483232

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

472.03

Å³

晶胞参数 a

10.6997

晶胞参数 b

10.6997

晶胞参数 c

7.0617

α 角

83.67

β 角

96.33

γ 角

38.31

组成

元素组成（原子分数）

组成信息

化学式

Dy10P3Se7

10.00 · 50.0%

3.00 · 15.0%

7.00 · 35.0%

能量与稳定性

凸包上方能量

0.0140

eV/atom

形成能

-1.7720

eV/atom

校正后总能量

-122.1413

原始总能量

-122.1413

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.2857

总磁矩

0.0000

μB

其他信息

原型 ID

A3B7C10_4_spg12

分解产物

Dy4PSe3 Dy3PSe2

计算时间

2025-03-23 06:47:10

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: agm008483232).

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 agm008483232
data_agm008483232
_cell_length_a     10.69972
_cell_length_b     10.69972
_cell_length_c     7.06173
_cell_angle_alpha  83.66553
_cell_angle_beta   96.33447
_cell_angle_gamma  38.31331
_cell_volume       472.03111
_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
  Dy1 Dy 0.26204 0.73796 0.23354 1.00000
  Dy2 Dy 0.65022 0.15049 0.24893 1.00000
  Dy3 Dy 0.73796 0.26204 0.76646 1.00000
  Dy4 Dy 0.04610 0.54599 0.27329 1.00000
  Dy5 Dy 0.15049 0.65022 0.75107 1.00000
  Dy6 Dy 0.45401 0.95390 0.27329 1.00000
  Dy7 Dy 0.54599 0.04610 0.72671 1.00000
  Dy8 Dy 0.84951 0.34978 0.24893 1.00000
  Dy9 Dy 0.95390 0.45401 0.72671 1.00000
  Dy10 Dy 0.34978 0.84951 0.75107 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.80257 0.80257 0.50000 1.00000
  P3 P 0.19743 0.19743 0.50000 1.00000
  Se1 Se 0.10244 0.10244 0.00000 1.00000
  Se2 Se 0.59909 0.59909 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  Se4 Se 0.40091 0.40091 0.50000 1.00000
  Se5 Se 0.89756 0.89756 0.00000 1.00000
  Se6 Se 0.29944 0.29944 0.00000 1.00000
  Se7 Se 0.70056 0.70056 0.00000 1.00000

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