NaP4(RhO7)2

Alexandria ALEX

Alex-ID: agm020055608 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaP4(RhO7)2

Alex-ID

agm020055608

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

263.26

Å³

晶胞参数 a

4.8466

晶胞参数 b

6.9428

晶胞参数 c

8.1279

α 角

90.95

β 角

92.54

γ 角

105.43

组成

元素组成（原子分数）

组成信息

化学式

NaP4(RhO7)2

1.00 · 4.8%

4.00 · 19.0%

2.00 · 9.5%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.2345

eV/atom

校正后总能量

-154.0000

原始总能量

-144.1679

电子结构

间接带隙

0.0000

直接带隙

0.0078

费米能级态密度

7.1289

总磁矩

1.0331

μB

其他信息

原型 ID

AB2C4D14_27_spg1

分解产物

NaP4(RhO7)2

计算时间

2025-01-27 00:14:18

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: agm020055608).

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 agm020055608
data_agm020055608
_cell_length_a     4.84661
_cell_length_b     6.94278
_cell_length_c     8.12793
_cell_angle_alpha  90.95355
_cell_angle_beta   92.54378
_cell_angle_gamma  105.43342
_cell_volume       263.25943
_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
  Na1 Na 0.34610 0.00553 0.98188 1.00000
  P1 P 0.48927 0.36865 0.24483 1.00000
  P2 P 0.52029 0.63159 0.76036 1.00000
  P3 P 0.89285 0.75777 0.31057 1.00000
  P4 P 0.11612 0.24420 0.69273 1.00000
  Rh1 Rh 0.00329 0.49779 0.00282 1.00000
  Rh2 Rh 0.50461 0.99932 0.50187 1.00000
  O1 O 0.64773 0.31474 0.09626 1.00000
  O2 O 0.35509 0.68254 0.90690 1.00000
  O3 O 0.29762 0.46511 0.64480 1.00000
  O4 O 0.71363 0.53511 0.35777 1.00000
  O5 O 0.70045 0.90185 0.31562 1.00000
  O6 O 0.30696 0.09761 0.68899 1.00000
  O7 O 0.63939 0.81586 0.66058 1.00000
  O8 O 0.36990 0.18343 0.34405 1.00000
  O9 O 0.24292 0.45925 0.19858 1.00000
  O10 O 0.76364 0.53865 0.80747 1.00000
  O11 O 0.04538 0.24833 0.87728 1.00000
  O12 O 0.97284 0.75172 0.12781 1.00000
  O13 O 0.86754 0.20858 0.56463 1.00000
  O14 O 0.14039 0.79238 0.44020 1.00000

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