Sm(PO3)4

Alexandria ALEX

Alex-ID: agm012885337 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

Sm(PO3)4

Alex-ID

agm012885337

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

486.00

Å³

晶胞参数 a

8.9867

晶胞参数 b

8.9867

晶胞参数 c

8.9867

α 角

123.20

β 角

123.20

γ 角

84.55

组成

元素组成（原子分数）

组成信息

化学式

Sm(PO3)4

2.00 · 5.9%

8.00 · 23.5%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0425

eV/atom

形成能

-2.7722

eV/atom

校正后总能量

-265.9772

原始总能量

-249.1222

电子结构

间接带隙

0.0000

直接带隙

0.0458

费米能级态密度

13.8172

总磁矩

2.1988

μB

其他信息

原型 ID

AB4C12_69_spg12

分解产物

SmP5O14 Sm(PO3)3 O2

计算时间

2024-10-24 22:10:38.372756

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: agm012885337).

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 agm012885337
data_agm012885337
_cell_length_a     8.98675
_cell_length_b     8.98675
_cell_length_c     8.98675
_cell_angle_alpha  123.19678
_cell_angle_beta   123.19678
_cell_angle_gamma  84.54681
_cell_volume       486.00315
_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
  Sm1 Sm 0.21946 0.21946 0.00000 1.00000
  Sm2 Sm 0.78054 0.78054 0.00000 1.00000
  P1 P 0.74464 0.50039 0.47265 1.00000
  P2 P 0.02774 0.27199 0.52735 1.00000
  P3 P 0.27199 0.74464 0.24425 1.00000
  P4 P 0.25536 0.49961 0.52735 1.00000
  P5 P 0.49961 0.97226 0.24425 1.00000
  P6 P 0.50039 0.02774 0.75575 1.00000
  P7 P 0.97226 0.72801 0.47265 1.00000
  P8 P 0.72801 0.25536 0.75575 1.00000
  O1 O 0.18071 0.43666 0.61737 1.00000
  O2 O 0.96810 0.10006 0.30737 1.00000
  O3 O 0.81929 0.56334 0.38263 1.00000
  O4 O 0.56334 0.18071 0.74405 1.00000
  O5 O 0.54479 0.38960 0.28907 1.00000
  O6 O 0.61040 0.89947 0.15519 1.00000
  O7 O 0.64274 0.14274 0.50000 1.00000
  O8 O 0.10053 0.25572 0.71093 1.00000
  O9 O 0.38960 0.10053 0.84481 1.00000
  O10 O 0.03190 0.89994 0.69263 1.00000
  O11 O 0.43666 0.81929 0.25595 1.00000
  O12 O 0.33928 0.03190 0.13197 1.00000
  O13 O 0.45521 0.61040 0.71093 1.00000
  O14 O 0.35726 0.85726 0.50000 1.00000
  O15 O 0.10006 0.79269 0.13197 1.00000
  O16 O 0.14274 0.64274 0.50000 1.00000
  O17 O 0.66072 0.96810 0.86803 1.00000
  O18 O 0.20731 0.33928 0.30737 1.00000
  O19 O 0.85726 0.35726 0.50000 1.00000
  O20 O 0.74428 0.45521 0.84481 1.00000
  O21 O 0.79269 0.66072 0.69263 1.00000
  O22 O 0.25572 0.54479 0.15519 1.00000
  O23 O 0.89947 0.74428 0.28907 1.00000
  O24 O 0.89994 0.20731 0.86803 1.00000

获取直接链接