MgU(H3Rh2)2

Alexandria ALEX

Alex-ID: agm006996733 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

MgU(H3Rh2)2

Alex-ID

agm006996733

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

121.55

Å³

晶胞参数 a

4.0757

晶胞参数 b

5.6143

晶胞参数 c

7.3111

α 角

59.35

β 角

64.17

γ 角

60.67

组成

元素组成（原子分数）

组成信息

化学式

MgU(H3Rh2)2

1.00 · 8.3%

6.00 · 50.0%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.0984

eV/atom

形成能

-0.2874

eV/atom

校正后总能量

-65.1757

原始总能量

-65.1757

电子结构

间接带隙

0.0000

直接带隙

0.0121

费米能级态密度

5.4674

总磁矩

-0.5838

μB

其他信息

原型 ID

ABC4D6_94_spg2

分解产物

U4H15 Mg2H7Rh U2HRh6 MgH5Rh2

计算时间

2024-03-26 07:19:41.443861

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: agm006996733).

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

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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 agm006996733
data_agm006996733
_cell_length_a     4.07565
_cell_length_b     5.61430
_cell_length_c     7.31113
_cell_angle_alpha  59.34768
_cell_angle_beta   64.16915
_cell_angle_gamma  60.67164
_cell_volume       121.55221
_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 0.00000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  H1 H 0.91923 0.95345 0.26310 1.00000
  H2 H 0.08077 0.04655 0.73690 1.00000
  H3 H 0.24437 0.65640 0.06498 1.00000
  H4 H 0.93353 0.37357 0.22143 1.00000
  H5 H 0.75563 0.34360 0.93502 1.00000
  H6 H 0.06647 0.62643 0.77857 1.00000
  Rh1 Rh 0.55304 0.30318 0.22158 1.00000
  Rh2 Rh 0.75649 0.67337 0.31783 1.00000
  Rh3 Rh 0.44696 0.69682 0.77842 1.00000
  Rh4 Rh 0.24351 0.32663 0.68217 1.00000

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