MgZr3U7O20

Alexandria ALEX

Alex-ID: agm005281384 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

MgZr3U7O20

Alex-ID

agm005281384

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

423.18

Å³

晶胞参数 a

3.7869

晶胞参数 b

6.6914

晶胞参数 c

17.3176

α 角

98.60

β 角

102.60

γ 角

90.02

组成

元素组成（原子分数）

组成信息

化学式

MgZr3U7O20

1.00 · 3.2%

3.00 · 9.7%

7.00 · 22.6%

20.00 · 64.5%

能量与稳定性

凸包上方能量

0.1191

eV/atom

形成能

-3.5473

eV/atom

校正后总能量

-315.3874

原始总能量

-301.3416

电子结构

间接带隙

0.0000

直接带隙

0.0030

费米能级态密度

37.4228

总磁矩

15.9440

μB

其他信息

原型 ID

AB3C7D20_9_spg6

分解产物

ZrO2 MgO U UO2

计算时间

2024-10-13 15:32:57

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: agm005281384).

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 agm005281384
data_agm005281384
_cell_length_a     3.78688
_cell_length_b     6.69143
_cell_length_c     17.31765
_cell_angle_alpha  98.60363
_cell_angle_beta   102.60394
_cell_angle_gamma  90.01998
_cell_volume       423.18123
_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
  Mg1 Mg 0.22596 0.07882 0.90169 1.00000
  Zr1 Zr 0.59061 0.84258 0.76608 1.00000
  Zr2 Zr 0.22449 0.41128 0.40084 1.00000
  Zr3 Zr 0.35485 0.47114 0.03037 1.00000
  U1 U 0.10345 0.39275 0.77894 1.00000
  U2 U 0.90901 0.64568 0.58457 1.00000
  U3 U 0.72313 0.90692 0.39859 1.00000
  U4 U 0.40441 0.14519 0.58005 1.00000
  U5 U 0.04039 0.66618 0.21575 1.00000
  U6 U 0.54488 0.17614 0.22022 1.00000
  U7 U 0.85225 0.92057 0.02784 1.00000
  O1 O 0.71840 0.96673 0.89419 1.00000
  O2 O 0.31526 0.75706 0.99105 1.00000
  O3 O 0.86031 0.95245 0.53581 1.00000
  O4 O 0.46456 0.85339 0.63986 1.00000
  O5 O 0.63115 0.55703 0.80650 1.00000
  O6 O 0.23459 0.37299 0.90957 1.00000
  O7 O 0.04828 0.68916 0.72363 1.00000
  O8 O 0.18088 0.71743 0.35624 1.00000
  O9 O 0.96377 0.30930 0.63939 1.00000
  O10 O 0.58373 0.85442 0.25902 1.00000
  O11 O 0.36300 0.46517 0.53866 1.00000
  O12 O 0.76813 0.57705 0.44361 1.00000
  O13 O 0.10495 0.05667 0.78061 1.00000
  O14 O 0.68010 0.22791 0.35536 1.00000
  O15 O 0.48975 0.47566 0.16526 1.00000
  O16 O 0.09214 0.36027 0.26750 1.00000
  O17 O 0.26902 0.10482 0.44448 1.00000
  O18 O 0.89076 0.57759 0.06635 1.00000
  O19 O 0.98606 0.99634 0.16139 1.00000
  O20 O 0.35482 0.14786 0.03077 1.00000

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