UCrSn(PO4)3

Alexandria ALEX

Alex-ID: agm010937759 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

UCrSn(PO4)3

Alex-ID

agm010937759

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

562.04

Å³

晶胞参数 a

9.6252

晶胞参数 b

9.6252

晶胞参数 c

9.6252

α 角

55.32

β 角

55.32

γ 角

55.32

组成

元素组成（原子分数）

组成信息

化学式

UCrSn(PO4)3

2.00 · 5.6%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0211

eV/atom

形成能

-2.7617

eV/atom

校正后总能量

-300.7077

原始总能量

-279.8268

电子结构

间接带隙

0.0038

直接带隙

0.0038

费米能级态密度

15.0269

总磁矩

10.0000

μB

其他信息

原型 ID

ABCD3E12_0_spg161

分解产物

U2(PO4)3 Cr2Sn3(PO4)4 Sn3(PO4)2 Cr3(PO4)2

计算时间

2024-12-11 07:31:48

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: agm010937759).

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 agm010937759
data_agm010937759
_cell_length_a     9.62523
_cell_length_b     9.62523
_cell_length_c     9.62523
_cell_angle_alpha  55.32413
_cell_angle_beta   55.32413
_cell_angle_gamma  55.32413
_cell_volume       562.04132
_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
  U1 U 0.14660 0.14660 0.14660 1.00000
  U2 U 0.64660 0.64660 0.64660 1.00000
  Cr1 Cr 0.34552 0.34552 0.34552 1.00000
  Cr2 Cr 0.84552 0.84552 0.84552 1.00000
  Sn1 Sn 0.97487 0.97487 0.97487 1.00000
  Sn2 Sn 0.47487 0.47487 0.47487 1.00000
  P1 P 0.48076 0.05041 0.72933 1.00000
  P2 P 0.72933 0.48076 0.05041 1.00000
  P3 P 0.05041 0.72933 0.48076 1.00000
  P4 P 0.98076 0.22933 0.55041 1.00000
  P5 P 0.22933 0.55041 0.98076 1.00000
  P6 P 0.55041 0.98076 0.22933 1.00000
  O1 O 0.52043 0.14725 0.24194 1.00000
  O2 O 0.14725 0.24194 0.52043 1.00000
  O3 O 0.24194 0.52043 0.14725 1.00000
  O4 O 0.30645 0.08763 0.89564 1.00000
  O5 O 0.45283 0.22145 0.55420 1.00000
  O6 O 0.64725 0.02043 0.74194 1.00000
  O7 O 0.89564 0.30645 0.08763 1.00000
  O8 O 0.55420 0.45283 0.22145 1.00000
  O9 O 0.22145 0.55420 0.45283 1.00000
  O10 O 0.99713 0.21265 0.39043 1.00000
  O11 O 0.95283 0.05420 0.72145 1.00000
  O12 O 0.21265 0.39043 0.99713 1.00000
  O13 O 0.74194 0.64725 0.02043 1.00000
  O14 O 0.08763 0.89564 0.30645 1.00000
  O15 O 0.02043 0.74194 0.64725 1.00000
  O16 O 0.80645 0.39564 0.58763 1.00000
  O17 O 0.39564 0.58763 0.80645 1.00000
  O18 O 0.05420 0.72145 0.95283 1.00000
  O19 O 0.39043 0.99713 0.21265 1.00000
  O20 O 0.58763 0.80645 0.39564 1.00000
  O21 O 0.72145 0.95283 0.05420 1.00000
  O22 O 0.71265 0.49713 0.89043 1.00000
  O23 O 0.89043 0.71265 0.49713 1.00000
  O24 O 0.49713 0.89043 0.71265 1.00000

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