Ce11Dy5O24

Alexandria ALEX

Alex-ID: agm008608978 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Ce11Dy5O24

Alex-ID

agm008608978

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

661.25

Å³

晶胞参数 a

9.4974

晶胞参数 b

9.4974

晶胞参数 c

10.9755

α 角

54.81

β 角

54.81

γ 角

70.55

组成

元素组成（原子分数）

组成信息

化学式

Ce11Dy5O24

11.00 · 27.5%

5.00 · 12.5%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0204

eV/atom

形成能

-3.8208

eV/atom

校正后总能量

-360.1193

原始总能量

-343.2644

电子结构

间接带隙

0.0000

直接带隙

0.0054

费米能级态密度

45.6448

总磁矩

11.0325

μB

其他信息

原型 ID

A5B11C24_6_spg5

分解产物

Ce2O3 Dy2O3

计算时间

2024-05-31 15:34:14.487501

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: agm008608978).

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 agm008608978
data_agm008608978
_cell_length_a     9.49737
_cell_length_b     9.49737
_cell_length_c     10.97546
_cell_angle_alpha  54.81281
_cell_angle_beta   54.81281
_cell_angle_gamma  70.54983
_cell_volume       661.24845
_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 0.50104 0.99792 0.77357 1.00000
  Ce2 Ce 0.00208 0.49896 0.22643 1.00000
  Ce3 Ce 0.72505 0.72733 0.02604 1.00000
  Ce4 Ce 0.22403 0.22525 0.52227 1.00000
  Ce5 Ce 0.02311 0.97689 0.00000 1.00000
  Ce6 Ce 0.47629 0.52371 0.50000 1.00000
  Ce7 Ce 0.77475 0.77597 0.47773 1.00000
  Ce8 Ce 0.27267 0.27495 0.97396 1.00000
  Ce9 Ce 0.00069 0.49950 0.72518 1.00000
  Ce10 Ce 0.50050 0.99931 0.27482 1.00000
  Ce11 Ce 0.52343 0.47657 0.00000 1.00000
  Dy1 Dy 0.74961 0.24639 0.75187 1.00000
  Dy2 Dy 0.96938 0.03062 0.50000 1.00000
  Dy3 Dy 0.24789 0.74894 0.25226 1.00000
  Dy4 Dy 0.25106 0.75211 0.74774 1.00000
  Dy5 Dy 0.75361 0.25039 0.24813 1.00000
  O1 O 0.98886 0.75811 0.97580 1.00000
  O2 O 0.76401 0.98207 0.77277 1.00000
  O3 O 0.51074 0.21311 0.01475 1.00000
  O4 O 0.71864 0.01927 0.51074 1.00000
  O5 O 0.48225 0.78506 0.24455 1.00000
  O6 O 0.28623 0.98750 0.73856 1.00000
  O7 O 0.01793 0.23599 0.22723 1.00000
  O8 O 0.24189 0.01114 0.02420 1.00000
  O9 O 0.72498 0.47697 0.28548 1.00000
  O10 O 0.47661 0.72229 0.01690 1.00000
  O11 O 0.21730 0.97833 0.51152 1.00000
  O12 O 0.97731 0.22145 0.78408 1.00000
  O13 O 0.02167 0.78270 0.48848 1.00000
  O14 O 0.27771 0.52339 0.98310 1.00000
  O15 O 0.77855 0.02269 0.21592 1.00000
  O16 O 0.52303 0.27502 0.71452 1.00000
  O17 O 0.25662 0.48646 0.47824 1.00000
  O18 O 0.48954 0.25760 0.27710 1.00000
  O19 O 0.21494 0.51775 0.75545 1.00000
  O20 O 0.01250 0.71377 0.26144 1.00000
  O21 O 0.78689 0.48926 0.98525 1.00000
  O22 O 0.98073 0.28136 0.48926 1.00000
  O23 O 0.51354 0.74338 0.52176 1.00000
  O24 O 0.74240 0.51046 0.72290 1.00000

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