Nd3Th(PO4)4

Alexandria ALEX

Alex-ID: agm020998399 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Nd3Th(PO4)4

Alex-ID

agm020998399

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

326.30

Å³

晶胞参数 a

5.9794

晶胞参数 b

5.9794

晶胞参数 c

9.5806

α 角

83.98

β 角

96.02

γ 角

106.07

组成

元素组成（原子分数）

组成信息

化学式

Nd3Th(PO4)4

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.1081

eV/atom

形成能

-3.3607

eV/atom

校正后总能量

-203.3679

原始总能量

-192.1312

电子结构

间接带隙

0.0000

直接带隙

0.0203

费米能级态密度

7.3821

总磁矩

1.0392

μB

其他信息

原型 ID

AB3C4D16_9_spg8

分解产物

Th2P2O9 NdPO4 ThO2 P

计算时间

2025-03-01 04:18:43

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: agm020998399).

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 agm020998399
data_agm020998399
_cell_length_a     5.97940
_cell_length_b     5.97940
_cell_length_c     9.58056
_cell_angle_alpha  83.97836
_cell_angle_beta   96.02164
_cell_angle_gamma  106.06812
_cell_volume       326.30443
_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 0.81187 0.18813 0.56333 1.00000
  Nd2 Nd 0.68666 0.31334 0.93711 1.00000
  Nd3 Nd 0.18822 0.81178 0.43910 1.00000
  Th1 Th 0.31327 0.68673 0.06034 1.00000
  P1 P 0.93873 0.06127 0.19004 1.00000
  P2 P 0.43719 0.56281 0.68510 1.00000
  P3 P 0.05995 0.94005 0.80977 1.00000
  P4 P 0.56421 0.43579 0.31511 1.00000
  O1 O 0.10079 0.89921 0.17944 1.00000
  O2 O 0.59867 0.40133 0.67855 1.00000
  O3 O 0.30674 0.03222 0.88738 1.00000
  O4 O 0.81076 0.53061 0.39091 1.00000
  O5 O 0.96778 0.69326 0.88738 1.00000
  O6 O 0.46939 0.18924 0.39091 1.00000
  O7 O 0.93060 0.06940 0.35072 1.00000
  O8 O 0.42646 0.57354 0.84679 1.00000
  O9 O 0.89877 0.10123 0.81903 1.00000
  O10 O 0.40151 0.59849 0.32155 1.00000
  O11 O 0.69205 0.96661 0.11338 1.00000
  O12 O 0.19032 0.46901 0.60926 1.00000
  O13 O 0.03339 0.30795 0.11338 1.00000
  O14 O 0.53099 0.80968 0.60926 1.00000
  O15 O 0.06959 0.93041 0.64880 1.00000
  O16 O 0.57248 0.42752 0.15347 1.00000

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