Li2MgTiAs2(HO5)2

Alexandria ALEX

Alex-ID: agm006272001 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li2MgTiAs2(HO5)2

Alex-ID

agm006272001

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

395.88

Å³

晶胞参数 a

5.6003

晶胞参数 b

7.6042

晶胞参数 c

10.3715

α 角

103.40

β 角

100.21

γ 角

107.18

组成

元素组成（原子分数）

组成信息

化学式

Li2MgTiAs2(HO5)2

4.00 · 11.1%

2.00 · 5.6%

4.00 · 11.1%

20.00 · 55.6%

能量与稳定性

凸包上方能量

0.0284

eV/atom

形成能

-2.2717

eV/atom

校正后总能量

-239.1372

原始总能量

-225.0914

电子结构

间接带隙

2.0941

直接带隙

2.1123

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D2E2F10_2_spg2

分解产物

Mg7As6(HO6)4 LiTiAsO5 TiO2 Li3AsO4 H2O

计算时间

2025-02-26 15:18:20

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: agm006272001).

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 agm006272001
data_agm006272001
_cell_length_a     5.60025
_cell_length_b     7.60419
_cell_length_c     10.37151
_cell_angle_alpha  103.39639
_cell_angle_beta   100.20672
_cell_angle_gamma  107.18263
_cell_volume       395.88272
_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
  Li1 Li 0.50254 0.15991 0.87215 1.00000
  Li2 Li 0.98351 0.54516 0.37170 1.00000
  Li3 Li 0.01649 0.45484 0.62830 1.00000
  Li4 Li 0.49746 0.84009 0.12785 1.00000
  Mg1 Mg 0.00000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  As1 As 0.47753 0.59088 0.83502 1.00000
  As2 As 0.01679 0.88249 0.65542 1.00000
  As3 As 0.98321 0.11751 0.34458 1.00000
  As4 As 0.52247 0.40912 0.16498 1.00000
  H1 H 0.61501 0.32184 0.67385 1.00000
  H2 H 0.09495 0.82455 0.16597 1.00000
  H3 H 0.90505 0.17545 0.83403 1.00000
  H4 H 0.38499 0.67816 0.32615 1.00000
  O1 O 0.87045 0.18454 0.92457 1.00000
  O2 O 0.38107 0.71602 0.42448 1.00000
  O3 O 0.63967 0.43436 0.85619 1.00000
  O4 O 0.33454 0.99888 0.65691 1.00000
  O5 O 0.16494 0.97736 0.37856 1.00000
  O6 O 0.83839 0.50619 0.16297 1.00000
  O7 O 0.45638 0.62846 0.67945 1.00000
  O8 O 0.63731 0.81302 0.96309 1.00000
  O9 O 0.95419 0.11324 0.17560 1.00000
  O10 O 0.10185 0.34676 0.45030 1.00000
  O11 O 0.89815 0.65324 0.54970 1.00000
  O12 O 0.04581 0.88676 0.82440 1.00000
  O13 O 0.36269 0.18698 0.03691 1.00000
  O14 O 0.54362 0.37154 0.32055 1.00000
  O15 O 0.16161 0.49381 0.83703 1.00000
  O16 O 0.83506 0.02264 0.62144 1.00000
  O17 O 0.66546 0.00112 0.34309 1.00000
  O18 O 0.36033 0.56564 0.14381 1.00000
  O19 O 0.61893 0.28398 0.57552 1.00000
  O20 O 0.12955 0.81546 0.07543 1.00000

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