Nd3Dy(PO4)4

Alexandria ALEX

Alex-ID: agm020719125 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Nd3Dy(PO4)4

Alex-ID

agm020719125

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

314.67

Å³

晶胞参数 a

5.9159

晶胞参数 b

5.9159

晶胞参数 c

9.4409

α 角

83.61

β 角

96.39

γ 角

105.89

组成

元素组成（原子分数）

组成信息

化学式

Nd3Dy(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

0.0061

eV/atom

形成能

-3.4595

eV/atom

校正后总能量

-202.9206

原始总能量

-191.6840

电子结构

间接带隙

5.6776

直接带隙

5.7018

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D16_9_spg8

分解产物

DyPO4 NdPO4

计算时间

2025-03-01 10:39:22

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: agm020719125).

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 agm020719125
data_agm020719125
_cell_length_a     5.91590
_cell_length_b     5.91590
_cell_length_c     9.44092
_cell_angle_alpha  83.60768
_cell_angle_beta   96.39232
_cell_angle_gamma  105.89411
_cell_volume       314.67341
_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 0.81242 0.18758 0.56278 1.00000
  Nd2 Nd 0.68789 0.31211 0.93904 1.00000
  Nd3 Nd 0.18706 0.81294 0.43604 1.00000
  Dy1 Dy 0.31239 0.68761 0.06188 1.00000
  P1 P 0.93927 0.06073 0.18454 1.00000
  P2 P 0.43574 0.56426 0.69053 1.00000
  P3 P 0.06608 0.93392 0.81539 1.00000
  P4 P 0.55877 0.44123 0.30955 1.00000
  O1 O 0.10284 0.89716 0.17504 1.00000
  O2 O 0.59908 0.40092 0.68149 1.00000
  O3 O 0.31510 0.02424 0.89434 1.00000
  O4 O 0.80742 0.53459 0.38758 1.00000
  O5 O 0.97576 0.68490 0.89434 1.00000
  O6 O 0.46541 0.19258 0.38758 1.00000
  O7 O 0.93006 0.06994 0.34813 1.00000
  O8 O 0.42632 0.57368 0.85388 1.00000
  O9 O 0.90284 0.09716 0.82330 1.00000
  O10 O 0.39469 0.60531 0.31500 1.00000
  O11 O 0.68782 0.96496 0.10906 1.00000
  O12 O 0.18770 0.46881 0.61191 1.00000
  O13 O 0.03504 0.31218 0.10906 1.00000
  O14 O 0.53119 0.81230 0.61191 1.00000
  O15 O 0.07342 0.92658 0.65179 1.00000
  O16 O 0.56478 0.43522 0.14577 1.00000

获取直接链接