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TmMg(ZnH4)2

Alexandria ALEX

Alex-ID: agm007434501 · 空间群: P-1 (#2)

基础信息

化学式
TmMg(ZnH4)2
Alex-ID
agm007434501
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
117.80
ų
晶胞参数 a
4.0760
Å
晶胞参数 b
4.1358
Å
晶胞参数 c
7.1907
Å
α 角
99.98
°
β 角
96.04
°
γ 角
81.94
°

组成

元素组成(原子分数)
组成信息
化学式
TmMg(ZnH4)2
Tm
1.00 · 8.3%
Mg
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2279
eV/atom
形成能
-0.1011
eV/atom
校正后总能量
-35.7534
eV
原始总能量
-35.7534
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.2582
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_290_spg2

分解产物

MgH6 TmH3 MgH2 Zn

计算时间

2024-02-09 01:30:46

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: agm007434501).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007434501
data_agm007434501
_cell_length_a     4.07599
_cell_length_b     4.13584
_cell_length_c     7.19067
_cell_angle_alpha  99.97630
_cell_angle_beta   96.04390
_cell_angle_gamma  81.93872
_cell_volume       117.79695
_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
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.49515 0.92985 0.27167 1.00000
  Zn2 Zn 0.50485 0.07015 0.72833 1.00000
  H1 H 0.59779 0.26681 0.94503 1.00000
  H2 H 0.09799 0.04764 0.65909 1.00000
  H3 H 0.20397 0.27705 0.23225 1.00000
  H4 H 0.40221 0.73319 0.05497 1.00000
  H5 H 0.90201 0.95236 0.34091 1.00000
  H6 H 0.79603 0.72295 0.76775 1.00000
  H7 H 0.47057 0.67612 0.42922 1.00000
  H8 H 0.52943 0.32388 0.57078 1.00000
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