Ho3TaO7

Alexandria ALEX

Alex-ID: agm005238451 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式

Ho3TaO7

Alex-ID

agm005238451

元素数

位点数

空间群

Pc (#7)

晶系

monoclinic

体积

299.62

Å³

晶胞参数 a

5.5693

晶胞参数 b

7.5600

晶胞参数 c

8.0950

α 角

61.53

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

Ho3TaO7

6.00 · 27.3%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0918

eV/atom

形成能

-3.7883

eV/atom

校正后总能量

-203.9332

原始总能量

-194.1011

电子结构

间接带隙

3.3574

直接带隙

3.4004

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C7_77_spg13

分解产物

Ho3TaO7

计算时间

2023-05-09 05:30:56.445308

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: agm005238451).

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 agm005238451
data_agm005238451
_cell_length_a     5.56928
_cell_length_b     7.56005
_cell_length_c     8.09497
_cell_angle_alpha  61.53295
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.62167
_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
  Ho1 Ho 0.47366 0.96615 0.00490 1.00000
  Ho2 Ho 0.52634 0.46615 0.00490 1.00000
  Ho3 Ho 0.00520 0.53778 0.21522 1.00000
  Ho4 Ho 0.99480 0.03778 0.21522 1.00000
  Ho5 Ho 0.96281 0.91263 0.76012 1.00000
  Ho6 Ho 0.03719 0.41263 0.76012 1.00000
  Ta1 Ta 0.47635 0.80753 0.54623 1.00000
  Ta2 Ta 0.52365 0.30753 0.54623 1.00000
  O1 O 0.71356 0.72883 0.01050 1.00000
  O2 O 0.12000 0.84356 0.09768 1.00000
  O3 O 0.28644 0.22883 0.01050 1.00000
  O4 O 0.63639 0.04200 0.56125 1.00000
  O5 O 0.38943 0.40061 0.29896 1.00000
  O6 O 0.25783 0.14984 0.71442 1.00000
  O7 O 0.88000 0.34356 0.09768 1.00000
  O8 O 0.83362 0.44654 0.47645 1.00000
  O9 O 0.36361 0.54200 0.56125 1.00000
  O10 O 0.25674 0.68115 0.81311 1.00000
  O11 O 0.61057 0.90061 0.29896 1.00000
  O12 O 0.74217 0.64984 0.71442 1.00000
  O13 O 0.16638 0.94654 0.47645 1.00000
  O14 O 0.74326 0.18115 0.81311 1.00000

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