NdH6(CO3)3

Alexandria ALEX

Alex-ID: agm005221857 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NdH6(CO3)3

Alex-ID

agm005221857

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

410.58

Å³

晶胞参数 a

6.1676

晶胞参数 b

7.7591

晶胞参数 c

8.8796

α 角

98.29

β 角

96.87

γ 角

99.24

组成

元素组成（原子分数）

组成信息

化学式

NdH6(CO3)3

2.00 · 5.3%

12.00 · 31.6%

6.00 · 15.8%

18.00 · 47.4%

能量与稳定性

凸包上方能量

0.0268

eV/atom

形成能

-1.8134

eV/atom

校正后总能量

-261.9204

原始总能量

-249.2791

电子结构

间接带隙

3.1466

直接带隙

3.2830

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6D9_9_spg2

分解产物

NdHCO4 H2O C CO2

计算时间

2024-10-05 05:39:08

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: agm005221857).

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 agm005221857
data_agm005221857
_cell_length_a     6.16763
_cell_length_b     7.75910
_cell_length_c     8.87960
_cell_angle_alpha  98.29223
_cell_angle_beta   96.86518
_cell_angle_gamma  99.24459
_cell_volume       410.57777
_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 0.48263 0.19193 0.20595 1.00000
  Nd2 Nd 0.51737 0.80807 0.79405 1.00000
  H1 H 0.93563 0.15426 0.34808 1.00000
  H2 H 0.06437 0.84574 0.65192 1.00000
  H3 H 0.84888 0.25606 0.49522 1.00000
  H4 H 0.15112 0.74394 0.50478 1.00000
  H5 H 0.52932 0.87762 0.37686 1.00000
  H6 H 0.47068 0.12238 0.62314 1.00000
  H7 H 0.28157 0.81935 0.29142 1.00000
  H8 H 0.71843 0.18065 0.70858 1.00000
  H9 H 0.87373 0.45417 0.77324 1.00000
  H10 H 0.12627 0.54583 0.22676 1.00000
  H11 H 0.07947 0.40022 0.69681 1.00000
  H12 H 0.92053 0.59978 0.30319 1.00000
  C1 C 0.61427 0.48034 0.98022 1.00000
  C2 C 0.38573 0.51966 0.01978 1.00000
  C3 C 0.94374 0.02815 0.07065 1.00000
  C4 C 0.05626 0.97185 0.92935 1.00000
  C5 C 0.41719 0.43434 0.53303 1.00000
  C6 C 0.58281 0.56566 0.46697 1.00000
  O1 O 0.68602 0.35500 0.03381 1.00000
  O2 O 0.31398 0.64500 0.96619 1.00000
  O3 O 0.73248 0.99974 0.05235 1.00000
  O4 O 0.26752 0.00026 0.94765 1.00000
  O5 O 0.36586 0.27633 0.46153 1.00000
  O6 O 0.63414 0.72367 0.53847 1.00000
  O7 O 0.28868 0.42163 0.10410 1.00000
  O8 O 0.71132 0.57837 0.89590 1.00000
  O9 O 0.07186 0.09789 0.19365 1.00000
  O10 O 0.92814 0.90211 0.80635 1.00000
  O11 O 0.65287 0.50509 0.34552 1.00000
  O12 O 0.34713 0.49491 0.65448 1.00000
  O13 O 0.80268 0.17554 0.39578 1.00000
  O14 O 0.19732 0.82446 0.60422 1.00000
  O15 O 0.42254 0.90351 0.29607 1.00000
  O16 O 0.57746 0.09649 0.70393 1.00000
  O17 O 0.91738 0.36557 0.69581 1.00000
  O18 O 0.08262 0.63443 0.30419 1.00000

获取直接链接