Ac(MgH2)6

Alexandria ALEX

Alex-ID: agm095980737 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ac(MgH2)6

Alex-ID

agm095980737

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

659.71

Å³

晶胞参数 a

9.2624

晶胞参数 b

9.3480

晶胞参数 c

8.9464

α 角

120.11

β 角

99.51

γ 角

88.12

组成

元素组成（原子分数）

组成信息

化学式

Ac(MgH2)6

3.00 · 5.3%

18.00 · 31.6%

36.00 · 63.2%

能量与稳定性

凸包上方能量

0.1201

eV/atom

形成能

-0.2150

eV/atom

校正后总能量

-169.9136

原始总能量

-169.9136

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.1154

总磁矩

0.0000

μB

其他信息

原型 ID

AB6C12_772_spg1

分解产物

AcH3 MgH2 Mg

计算时间

2025-05-26 15:22:45

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: agm095980737).

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 agm095980737
data_agm095980737
_cell_length_a     9.26236
_cell_length_b     9.34799
_cell_length_c     8.94636
_cell_angle_alpha  120.11347
_cell_angle_beta   99.51226
_cell_angle_gamma  88.11948
_cell_volume       659.71481
_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
  Ac1 Ac 0.80123 0.99706 0.97514 1.00000
  Ac2 Ac 0.46628 0.68303 0.30947 1.00000
  Ac3 Ac 0.21992 0.37548 0.71555 1.00000
  Mg1 Mg 0.12133 0.88646 0.40034 1.00000
  Mg2 Mg 0.84671 0.80795 0.54868 1.00000
  Mg3 Mg 0.12798 0.51181 0.11687 1.00000
  Mg4 Mg 0.81459 0.76412 0.18236 1.00000
  Mg5 Mg 0.12858 0.58619 0.48181 1.00000
  Mg6 Mg 0.79701 0.40976 0.28737 1.00000
  Mg7 Mg 0.89028 0.57898 0.75838 1.00000
  Mg8 Mg 0.59977 0.57685 0.85345 1.00000
  Mg9 Mg 0.81765 0.15246 0.43557 1.00000
  Mg10 Mg 0.51591 0.39317 0.46830 1.00000
  Mg11 Mg 0.85629 0.28059 0.83576 1.00000
  Mg12 Mg 0.52611 0.08721 0.65252 1.00000
  Mg13 Mg 0.43683 0.22721 0.03019 1.00000
  Mg14 Mg 0.13061 0.22756 0.20036 1.00000
  Mg15 Mg 0.39538 0.79931 0.75089 1.00000
  Mg16 Mg 0.11293 0.03734 0.80827 1.00000
  Mg17 Mg 0.50093 0.94900 0.16114 1.00000
  Mg18 Mg 0.14283 0.82692 0.02990 1.00000
  H1 H 0.65383 0.86301 0.60799 1.00000
  H2 H 0.51838 0.96882 0.38944 1.00000
  H3 H 0.59222 0.71789 0.10740 1.00000
  H4 H 0.40567 0.25572 0.82296 1.00000
  H5 H 0.56928 0.41338 0.24288 1.00000
  H6 H 0.68935 0.57210 0.66639 1.00000
  H7 H 0.28860 0.55579 0.02986 1.00000
  H8 H 0.22940 0.64518 0.70351 1.00000
  H9 H 0.21318 0.36775 0.43766 1.00000
  H10 H 0.99421 0.94397 0.19766 1.00000
  H11 H 0.13548 0.08998 0.61678 1.00000
  H12 H 0.28552 0.36752 0.16132 1.00000
  H13 H 0.91993 0.21476 0.27259 1.00000
  H14 H 0.80411 0.28693 0.03891 1.00000
  H15 H 0.89977 0.04167 0.75962 1.00000
  H16 H 0.75715 0.63774 0.30540 1.00000
  H17 H 0.79425 0.74164 0.96291 1.00000
  H18 H 0.87748 0.93586 0.43072 1.00000
  H19 H 0.71098 0.17828 0.63069 1.00000
  H20 H 0.26123 0.85724 0.25681 1.00000
  H21 H 0.78883 0.49226 0.91069 1.00000
  H22 H 0.22439 0.66781 0.36006 1.00000
  H23 H 0.70361 0.31189 0.41200 1.00000
  H24 H 0.43937 0.61683 0.52744 1.00000
  H25 H 0.33453 0.83857 0.99009 1.00000
  H26 H 0.92261 0.56446 0.51957 1.00000
  H27 H 0.44490 0.16682 0.21913 1.00000
  H28 H 0.94353 0.32976 0.63844 1.00000
  H29 H 0.31787 0.01587 0.84563 1.00000
  H30 H 0.07085 0.31682 0.89350 1.00000
  H31 H 0.03190 0.43854 0.24427 1.00000
  H32 H 0.58146 0.10228 0.88898 1.00000
  H33 H 0.06303 0.81661 0.57048 1.00000
  H34 H 0.56685 0.83263 0.91264 1.00000
  H35 H 0.00060 0.68912 0.21057 1.00000
  H36 H 0.71650 0.98605 0.21271 1.00000

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