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Ce6Hf4Ta2O21

Alexandria ALEX

Alex-ID: agm009648489 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Ce6Hf4Ta2O21
Alex-ID
agm009648489
元素数
4
位点数
66
空间群
C2/c (#15)
晶系
monoclinic
体积
921.47
ų
晶胞参数 a
7.5730
Å
晶胞参数 b
7.5730
Å
晶胞参数 c
16.9277
Å
α 角
77.14
°
β 角
77.14
°
γ 角
89.99
°

组成

元素组成（原子分数）
组成信息
化学式
Ce6Hf4Ta2O21
Ce
12.00 · 18.2%
Hf
8.00 · 12.1%
Ta
4.00 · 6.1%
O
42.00 · 63.6%

能量与稳定性

凸包上方能量
0.0372
eV/atom
形成能
-3.7663
eV/atom
校正后总能量
-655.0656
eV
原始总能量
-625.5695
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
84.0060
总磁矩
16.2190
μB

其他信息

原型 ID

A2B4C6D21_1_spg15

分解产物

Ce3HfO7 CeTaO4 HfO2 Ta

计算时间

2024-11-02 13:48:25.430362

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: agm009648489).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm009648489
data_agm009648489
_cell_length_a     7.57295
_cell_length_b     7.57295
_cell_length_c     16.92770
_cell_angle_alpha  77.14125
_cell_angle_beta   77.14125
_cell_angle_gamma  89.98731
_cell_volume       921.47356
_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 0.33408 0.33304 0.83407 1.00000
  Ce2 Ce 0.66592 0.66696 0.16593 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.83360 0.33244 0.83318 1.00000
  Ce5 Ce 0.16640 0.66756 0.16682 1.00000
  Ce6 Ce 0.50000 0.00000 0.50000 1.00000
  Ce7 Ce 0.66696 0.66592 0.66593 1.00000
  Ce8 Ce 0.00000 0.00000 0.00000 1.00000
  Ce9 Ce 0.33304 0.33408 0.33407 1.00000
  Ce10 Ce 0.66756 0.16640 0.66682 1.00000
  Ce11 Ce 0.00000 0.50000 0.00000 1.00000
  Ce12 Ce 0.33244 0.83360 0.33318 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.00000 0.50000 0.50000 1.00000
  Hf3 Hf 0.33178 0.83170 0.83385 1.00000
  Hf4 Hf 0.66822 0.16830 0.16615 1.00000
  Hf5 Hf 0.50000 0.50000 0.00000 1.00000
  Hf6 Hf 0.83170 0.33178 0.33385 1.00000
  Hf7 Hf 0.16830 0.66822 0.66615 1.00000
  Hf8 Hf 0.50000 0.00000 0.00000 1.00000
  Ta1 Ta 0.83179 0.83165 0.83348 1.00000
  Ta2 Ta 0.16821 0.16835 0.16652 1.00000
  Ta3 Ta 0.16835 0.16821 0.66652 1.00000
  Ta4 Ta 0.83165 0.83179 0.33348 1.00000
  O1 O 0.53015 0.27710 0.94540 1.00000
  O2 O 0.86291 0.61300 0.28171 1.00000
  O3 O 0.19281 0.94731 0.61541 1.00000
  O4 O 0.72290 0.46985 0.55460 1.00000
  O5 O 0.05269 0.80719 0.88459 1.00000
  O6 O 0.38700 0.13709 0.21829 1.00000
  O7 O 0.33286 0.66714 0.75000 1.00000
  O8 O 0.66732 0.00297 0.08270 1.00000
  O9 O 0.99703 0.33268 0.41730 1.00000
  O10 O 0.93117 0.06883 0.75000 1.00000
  O11 O 0.25378 0.40761 0.08503 1.00000
  O12 O 0.59239 0.74622 0.41497 1.00000
  O13 O 0.92069 0.67243 0.75184 1.00000
  O14 O 0.25366 0.00719 0.08561 1.00000
  O15 O 0.58598 0.33230 0.41790 1.00000
  O16 O 0.32757 0.07931 0.74816 1.00000
  O17 O 0.66770 0.41402 0.08210 1.00000
  O18 O 0.99281 0.74634 0.41439 1.00000
  O19 O 0.80719 0.05269 0.38459 1.00000
  O20 O 0.13709 0.38700 0.71829 1.00000
  O21 O 0.46985 0.72290 0.05460 1.00000
  O22 O 0.61300 0.86291 0.78171 1.00000
  O23 O 0.94731 0.19281 0.11541 1.00000
  O24 O 0.27710 0.53015 0.44540 1.00000
  O25 O 0.00297 0.66732 0.58270 1.00000
  O26 O 0.33268 0.99703 0.91730 1.00000
  O27 O 0.66714 0.33286 0.25000 1.00000
  O28 O 0.40761 0.25378 0.58503 1.00000
  O29 O 0.74622 0.59239 0.91497 1.00000
  O30 O 0.06883 0.93117 0.25000 1.00000
  O31 O 0.41402 0.66770 0.58210 1.00000
  O32 O 0.74634 0.99281 0.91439 1.00000
  O33 O 0.07931 0.32757 0.24816 1.00000
  O34 O 0.00719 0.25366 0.58561 1.00000
  O35 O 0.33230 0.58598 0.91790 1.00000
  O36 O 0.67243 0.92069 0.25184 1.00000
  O37 O 0.70816 0.95939 0.58320 1.00000
  O38 O 0.04061 0.29184 0.91680 1.00000
  O39 O 0.37449 0.62551 0.25000 1.00000
  O40 O 0.62551 0.37449 0.75000 1.00000
  O41 O 0.95939 0.70816 0.08320 1.00000
  O42 O 0.29184 0.04061 0.41680 1.00000
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