Ce2BO5

Alexandria ALEX

Alex-ID: agm005994844 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ce2BO5

Alex-ID

agm005994844

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

405.92

Å³

晶胞参数 a

6.7158

晶胞参数 b

7.4900

晶胞参数 c

8.6236

α 角

90.00

β 角

110.64

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ce2BO5

8.00 · 25.0%

4.00 · 12.5%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0234

eV/atom

形成能

-3.5767

eV/atom

校正后总能量

-287.7994

原始总能量

-273.7536

电子结构

间接带隙

0.0043

直接带隙

0.0065

费米能级态密度

36.8647

总磁矩

4.1633

μB

其他信息

原型 ID

AB2C5_207_spg14

分解产物

CeBO3 Ce11O20 CeB5O9

计算时间

2023-09-06 15:26:52

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: agm005994844).

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 agm005994844
data_agm005994844
_cell_length_a     6.71579
_cell_length_b     7.49003
_cell_length_c     8.62357
_cell_angle_alpha  90.00000
_cell_angle_beta   110.64439
_cell_angle_gamma  90.00000
_cell_volume       405.92390
_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 0.73654 0.87501 0.99468 1.00000
  Ce2 Ce 0.23654 0.62499 0.99468 1.00000
  Ce3 Ce 0.61176 0.82429 0.40689 1.00000
  Ce4 Ce 0.11176 0.67571 0.40689 1.00000
  Ce5 Ce 0.88824 0.32429 0.59311 1.00000
  Ce6 Ce 0.38824 0.17571 0.59311 1.00000
  Ce7 Ce 0.76346 0.37501 0.00532 1.00000
  Ce8 Ce 0.26346 0.12499 0.00532 1.00000
  B1 B 0.53673 0.43794 0.29587 1.00000
  B2 B 0.03673 0.06206 0.29587 1.00000
  B3 B 0.96327 0.93794 0.70413 1.00000
  B4 B 0.46327 0.56206 0.70413 1.00000
  O1 O 0.99196 0.12274 0.12140 1.00000
  O2 O 0.95087 0.62928 0.10474 1.00000
  O3 O 0.49196 0.37726 0.12140 1.00000
  O4 O 0.45087 0.87072 0.10474 1.00000
  O5 O 0.87067 0.92254 0.28380 1.00000
  O6 O 0.03774 0.21463 0.40019 1.00000
  O7 O 0.37067 0.57746 0.28380 1.00000
  O8 O 0.75053 0.53496 0.36628 1.00000
  O9 O 0.53774 0.28537 0.40019 1.00000
  O10 O 0.25053 0.96504 0.36628 1.00000
  O11 O 0.74947 0.03496 0.63372 1.00000
  O12 O 0.46226 0.71463 0.59981 1.00000
  O13 O 0.24947 0.46504 0.63372 1.00000
  O14 O 0.62933 0.42254 0.71620 1.00000
  O15 O 0.96226 0.78537 0.59981 1.00000
  O16 O 0.12933 0.07746 0.71620 1.00000
  O17 O 0.54913 0.12928 0.89526 1.00000
  O18 O 0.50804 0.62274 0.87860 1.00000
  O19 O 0.04913 0.37072 0.89526 1.00000
  O20 O 0.00804 0.87726 0.87860 1.00000

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