ErWO5

Alexandria ALEX

Alex-ID: agm005238756 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

ErWO5

Alex-ID

agm005238756

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

413.24

Å³

晶胞参数 a

12.6787

晶胞参数 b

5.2922

晶胞参数 c

6.9386

α 角

62.57

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

ErWO5

4.00 · 14.3%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.1552

eV/atom

形成能

-2.6177

eV/atom

校正后总能量

-242.5226

原始总能量

-211.0728

电子结构

间接带隙

0.0000

直接带隙

0.0621

费米能级态密度

6.8898

总磁矩

4.0668

μB

其他信息

原型 ID

ABC5_62_spg14

分解产物

Er2WO6 WO5 WO3

计算时间

2023-05-12 03:39:50.480376

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: agm005238756).

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 agm005238756
data_agm005238756
_cell_length_a     12.67872
_cell_length_b     5.29223
_cell_length_c     6.93862
_cell_angle_alpha  62.57213
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.23803
_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 0.55605 0.64253 0.21577 1.00000
  Er2 Er 0.44395 0.35747 0.78423 1.00000
  Er3 Er 0.05605 0.35747 0.28423 1.00000
  Er4 Er 0.94395 0.64253 0.71577 1.00000
  W1 W 0.86259 0.88102 0.15672 1.00000
  W2 W 0.13741 0.11898 0.84328 1.00000
  W3 W 0.36259 0.11898 0.34328 1.00000
  W4 W 0.63741 0.88102 0.65672 1.00000
  O1 O 0.91614 0.50660 0.44625 1.00000
  O2 O 0.08386 0.49340 0.55375 1.00000
  O3 O 0.41614 0.49340 0.05375 1.00000
  O4 O 0.58386 0.50660 0.94625 1.00000
  O5 O 0.42910 0.99043 0.15666 1.00000
  O6 O 0.57090 0.00957 0.84334 1.00000
  O7 O 0.92910 0.00957 0.34334 1.00000
  O8 O 0.07090 0.99043 0.65666 1.00000
  O9 O 0.93211 0.67682 0.03552 1.00000
  O10 O 0.06789 0.32318 0.96448 1.00000
  O11 O 0.43211 0.32318 0.46448 1.00000
  O12 O 0.56789 0.67682 0.53552 1.00000
  O13 O 0.72567 0.78715 0.21161 1.00000
  O14 O 0.27433 0.21285 0.78839 1.00000
  O15 O 0.22567 0.21285 0.28839 1.00000
  O16 O 0.77433 0.78715 0.71161 1.00000
  O17 O 0.14182 0.77842 0.08341 1.00000
  O18 O 0.85818 0.22158 0.91659 1.00000
  O19 O 0.64182 0.22158 0.41659 1.00000
  O20 O 0.35818 0.77842 0.58341 1.00000

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