NdH11(BrO3)2

Alexandria ALEX

Alex-ID: agm006700655 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NdH11(BrO3)2

Alex-ID

agm006700655

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

542.70

Å³

晶胞参数 a

7.9376

晶胞参数 b

8.7031

晶胞参数 c

9.0373

α 角

95.09

β 角

115.21

γ 角

101.53

组成

元素组成（原子分数）

组成信息

化学式

NdH11(BrO3)2

2.00 · 5.0%

22.00 · 55.0%

4.00 · 10.0%

12.00 · 30.0%

能量与稳定性

凸包上方能量

0.0020

eV/atom

形成能

-1.5621

eV/atom

校正后总能量

-209.4941

原始总能量

-201.0666

电子结构

间接带隙

4.3021

直接带隙

4.3376

费米能级态密度

0.0000

总磁矩

0.0006

μB

其他信息

原型 ID

AB2C6D11_8_spg2

分解产物

NdH18(BrO3)3 NdH2BrO2 H2O

计算时间

2025-01-26 00:02:39

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: agm006700655).

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 agm006700655
data_agm006700655
_cell_length_a     7.93763
_cell_length_b     8.70310
_cell_length_c     9.03727
_cell_angle_alpha  95.09159
_cell_angle_beta   115.21194
_cell_angle_gamma  101.52530
_cell_volume       542.70338
_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
  Nd1 Nd 0.13083 0.17133 0.68798 1.00000
  Nd2 Nd 0.86917 0.82867 0.31202 1.00000
  H1 H 0.93959 0.17619 0.32027 1.00000
  H2 H 0.06041 0.82381 0.67973 1.00000
  H3 H 0.90729 0.14967 0.90179 1.00000
  H4 H 0.09271 0.85033 0.09821 1.00000
  H5 H 0.82611 0.97715 0.78484 1.00000
  H6 H 0.17389 0.02285 0.21516 1.00000
  H7 H 0.56008 0.15716 0.91044 1.00000
  H8 H 0.43992 0.84284 0.08956 1.00000
  H9 H 0.44570 0.98492 0.79464 1.00000
  H10 H 0.55430 0.01508 0.20536 1.00000
  H11 H 0.40614 0.47754 0.64800 1.00000
  H12 H 0.59386 0.52246 0.35200 1.00000
  H13 H 0.38667 0.32506 0.52707 1.00000
  H14 H 0.61333 0.67494 0.47293 1.00000
  H15 H 0.79788 0.34014 0.53778 1.00000
  H16 H 0.20212 0.65986 0.46222 1.00000
  H17 H 0.96016 0.46798 0.70022 1.00000
  H18 H 0.03984 0.53202 0.29978 1.00000
  H19 H 0.33929 0.33651 0.06819 1.00000
  H20 H 0.66071 0.66349 0.93181 1.00000
  H21 H 0.25719 0.46964 0.96953 1.00000
  H22 H 0.74281 0.53036 0.03047 1.00000
  Br1 Br 0.13935 0.69078 0.91586 1.00000
  Br2 Br 0.86065 0.30922 0.08414 1.00000
  Br3 Br 0.52888 0.75427 0.68038 1.00000
  Br4 Br 0.47112 0.24573 0.31962 1.00000
  O1 O 0.96441 0.10405 0.40032 1.00000
  O2 O 0.03559 0.89595 0.59968 1.00000
  O3 O 0.92648 0.07864 0.82123 1.00000
  O4 O 0.07352 0.92136 0.17877 1.00000
  O5 O 0.42939 0.08830 0.83161 1.00000
  O6 O 0.57061 0.91170 0.16839 1.00000
  O7 O 0.35513 0.36003 0.61729 1.00000
  O8 O 0.64487 0.63997 0.38271 1.00000
  O9 O 0.93179 0.36545 0.62668 1.00000
  O10 O 0.06821 0.63455 0.37332 1.00000
  O11 O 0.28717 0.36540 0.95691 1.00000
  O12 O 0.71283 0.63460 0.04309 1.00000

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