Mg2Nb2WO8

Alexandria ALEX

Alex-ID: agm005264737 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Mg2Nb2WO8

Alex-ID

agm005264737

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

308.15

Å³

晶胞参数 a

5.3100

晶胞参数 b

5.9415

晶胞参数 c

10.0956

α 角

104.31

β 角

92.00

γ 角

91.88

组成

元素组成（原子分数）

组成信息

化学式

Mg2Nb2WO8

4.00 · 15.4%

2.00 · 7.7%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.1668

eV/atom

形成能

-2.7017

eV/atom

校正后总能量

-222.1405

原始总能量

-202.2018

电子结构

间接带隙

0.3860

直接带隙

0.4703

费米能级态密度

0.3415

总磁矩

4.0034

μB

其他信息

原型 ID

AB2C2D8_150_spg2

分解产物

Mg4Nb2O9 MgNb2O6 W WO2

计算时间

2023-05-10 19:54:36.419533

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: agm005264737).

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 agm005264737
data_agm005264737
_cell_length_a     5.30998
_cell_length_b     5.94147
_cell_length_c     10.09559
_cell_angle_alpha  104.31156
_cell_angle_beta   92.00416
_cell_angle_gamma  91.88142
_cell_volume       308.15059
_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 0.24349 0.86167 0.45942 1.00000
  Mg2 Mg 0.26671 0.42235 0.55228 1.00000
  Mg3 Mg 0.75651 0.13833 0.54058 1.00000
  Mg4 Mg 0.73329 0.57765 0.44772 1.00000
  Nb1 Nb 0.21634 0.01639 0.76552 1.00000
  Nb2 Nb 0.22580 0.24997 0.24840 1.00000
  Nb3 Nb 0.78366 0.98361 0.23448 1.00000
  Nb4 Nb 0.77420 0.75003 0.75160 1.00000
  W1 W 0.25799 0.64035 0.99484 1.00000
  W2 W 0.74201 0.35965 0.00516 1.00000
  O1 O 0.89523 0.08521 0.87474 1.00000
  O2 O 0.59036 0.19308 0.14064 1.00000
  O3 O 0.10477 0.91479 0.12526 1.00000
  O4 O 0.40964 0.80692 0.85936 1.00000
  O5 O 0.39022 0.32569 0.89408 1.00000
  O6 O 0.10084 0.43192 0.11673 1.00000
  O7 O 0.60978 0.67431 0.10592 1.00000
  O8 O 0.89916 0.56808 0.88327 1.00000
  O9 O 0.56665 0.92042 0.63385 1.00000
  O10 O 0.93825 0.29492 0.38263 1.00000
  O11 O 0.62744 0.45308 0.61442 1.00000
  O12 O 0.87652 0.84462 0.38460 1.00000
  O13 O 0.37256 0.54692 0.38558 1.00000
  O14 O 0.12348 0.15538 0.61540 1.00000
  O15 O 0.06175 0.70508 0.61737 1.00000
  O16 O 0.43335 0.07958 0.36615 1.00000

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