Nd4Ti(SeO)4

Alexandria ALEX

Alex-ID: agm021127802 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Nd4Ti(SeO)4

Alex-ID

agm021127802

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

277.40

Å³

晶胞参数 a

8.3989

晶胞参数 b

8.3989

晶胞参数 c

9.9569

α 角

62.64

β 角

117.36

γ 角

153.38

组成

元素组成（原子分数）

组成信息

化学式

Nd4Ti(SeO)4

4.00 · 30.8%

1.00 · 7.7%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.0021

eV/atom

形成能

-2.8056

eV/atom

校正后总能量

-97.2522

原始总能量

-94.4431

电子结构

间接带隙

0.4970

直接带隙

0.5104

费米能级态密度

-0.1825

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C4D4_4_spg12

分解产物

Nd2Ti2Se2O5 Nd2Se3 Nd2SeO2

计算时间

2024-12-11 16:48:28

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: agm021127802).

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

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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 agm021127802
data_agm021127802
_cell_length_a     8.39890
_cell_length_b     8.39890
_cell_length_c     9.95692
_cell_angle_alpha  62.63797
_cell_angle_beta   117.36203
_cell_angle_gamma  153.38067
_cell_volume       277.39550
_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 0.52351 0.47649 0.82870 1.00000
  Nd2 Nd 0.47649 0.52351 0.17130 1.00000
  Nd3 Nd 0.22322 0.77678 0.82390 1.00000
  Nd4 Nd 0.77678 0.22322 0.17610 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.88467 0.11533 0.87015 1.00000
  Se2 Se 0.38205 0.61795 0.48211 1.00000
  Se3 Se 0.11533 0.88467 0.12985 1.00000
  Se4 Se 0.61795 0.38205 0.51789 1.00000
  O1 O 0.31771 0.68229 0.09051 1.00000
  O2 O 0.94969 0.05031 0.28380 1.00000
  O3 O 0.05031 0.94969 0.71620 1.00000
  O4 O 0.68229 0.31771 0.90949 1.00000

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