U5Mn16(NbAs4)3

Alexandria ALEX

Alex-ID: agm017138819 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

U5Mn16(NbAs4)3

Alex-ID

agm017138819

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

555.72

Å³

晶胞参数 a

13.2690

晶胞参数 b

3.6634

晶胞参数 c

13.1537

α 角

90.00

β 角

119.64

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

U5Mn16(NbAs4)3

5.00 · 13.9%

16.00 · 44.4%

3.00 · 8.3%

12.00 · 33.3%

能量与稳定性

凸包上方能量

0.0148

eV/atom

形成能

-0.4101

eV/atom

校正后总能量

-303.9212

原始总能量

-303.9212

电子结构

间接带隙

0.0000

直接带隙

0.0032

费米能级态密度

37.2473

总磁矩

19.5438

μB

其他信息

原型 ID

A3B5C12D16_0_spg189

分解产物

UMn5As3 U4Mn7As6 Mn NbAs

计算时间

2024-12-22 13:00:12

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: agm017138819).

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 agm017138819
data_agm017138819
_cell_length_a     13.26903
_cell_length_b     3.66336
_cell_length_c     13.15368
_cell_angle_alpha  90.00000
_cell_angle_beta   119.64115
_cell_angle_gamma  90.00000
_cell_volume       555.71988
_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 0.82575 0.50000 0.82364 1.00000
  U2 U 0.99926 0.50000 0.17064 1.00000
  U3 U 0.17360 0.50000 0.00005 1.00000
  U4 U 0.33522 0.00000 0.67036 1.00000
  U5 U 0.66578 0.00000 0.33841 1.00000
  Mn1 Mn 0.28817 0.50000 0.28945 1.00000
  Mn2 Mn 0.00133 0.50000 0.71228 1.00000
  Mn3 Mn 0.71142 0.50000 0.00234 1.00000
  Mn4 Mn 0.63088 0.00000 0.82763 1.00000
  Mn5 Mn 0.19749 0.00000 0.37161 1.00000
  Mn6 Mn 0.17314 0.00000 0.80262 1.00000
  Mn7 Mn 0.36788 0.00000 0.19282 1.00000
  Mn8 Mn 0.80321 0.00000 0.17552 1.00000
  Mn9 Mn 0.83015 0.00000 0.63424 1.00000
  Mn10 Mn 0.52569 0.50000 0.65324 1.00000
  Mn11 Mn 0.13004 0.50000 0.47408 1.00000
  Mn12 Mn 0.34432 0.50000 0.86726 1.00000
  Mn13 Mn 0.46763 0.50000 0.12236 1.00000
  Mn14 Mn 0.87681 0.50000 0.34509 1.00000
  Mn15 Mn 0.65299 0.50000 0.52112 1.00000
  Mn16 Mn 0.00039 0.00000 0.00271 1.00000
  Nb1 Nb 0.44980 0.00000 0.45222 1.00000
  Nb2 Nb 0.00078 0.00000 0.54733 1.00000
  Nb3 Nb 0.54860 0.00000 0.00311 1.00000
  As1 As 0.17755 0.00000 0.17758 1.00000
  As2 As 0.00147 0.00000 0.82531 1.00000
  As3 As 0.82247 0.00000 0.99971 1.00000
  As4 As 0.51370 0.50000 0.83679 1.00000
  As5 As 0.32311 0.50000 0.48972 1.00000
  As6 As 0.16429 0.50000 0.67588 1.00000
  As7 As 0.48524 0.50000 0.31951 1.00000
  As8 As 0.67611 0.50000 0.17075 1.00000
  As9 As 0.83655 0.50000 0.51149 1.00000
  As10 As 0.65185 0.00000 0.65064 1.00000
  As11 As 0.00212 0.00000 0.34665 1.00000
  As12 As 0.34522 0.00000 0.99581 1.00000

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