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NdTh4O10

Alexandria ALEX

Alex-ID: agm006010244 · 空间群: R-3m (#166)

基础信息

化学式
NdTh4O10
Alex-ID
agm006010244
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
222.76
ų
晶胞参数 a
3.9794
Å
晶胞参数 b
3.9794
Å
晶胞参数 c
16.4051
Å
α 角
83.03
°
β 角
83.03
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
NdTh4O10
Nd
1.00 · 6.7%
Th
4.00 · 26.7%
O
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.0531
eV/atom
形成能
-4.1019
eV/atom
校正后总能量
-145.5727
eV
原始总能量
-138.5498
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
13.0327
总磁矩
1.0592
μB

其他信息

原型 ID

AB4C10_8_spg166

分解产物

ThO2 NdO2

计算时间

2023-08-08 10:07:34.179136

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: agm006010244).

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 agm006010244
data_agm006010244
_cell_length_a     3.97941
_cell_length_b     3.97941
_cell_length_c     16.40510
_cell_angle_alpha  83.03367
_cell_angle_beta   83.03368
_cell_angle_gamma  60.00000
_cell_volume       222.76475
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.39985 0.39985 0.80045 1.00000
  Th2 Th 0.80001 0.80001 0.59998 1.00000
  Th3 Th 0.19999 0.19999 0.40002 1.00000
  Th4 Th 0.60015 0.60015 0.19955 1.00000
  O1 O 0.94854 0.94854 0.15437 1.00000
  O2 O 0.15003 0.15003 0.54990 1.00000
  O3 O 0.54970 0.54970 0.35090 1.00000
  O4 O 0.35127 0.35127 0.94619 1.00000
  O5 O 0.75046 0.75046 0.74863 1.00000
  O6 O 0.64873 0.64873 0.05381 1.00000
  O7 O 0.84997 0.84997 0.45010 1.00000
  O8 O 0.24954 0.24954 0.25137 1.00000
  O9 O 0.05146 0.05146 0.84563 1.00000
  O10 O 0.45030 0.45030 0.64910 1.00000
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