Pm2H10Au3

Alexandria ALEX

Alex-ID: agm006288196 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Pm2H10Au3

Alex-ID

agm006288196

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

343.48

Å³

晶胞参数 a

6.2103

晶胞参数 b

8.0458

晶胞参数 c

7.7145

α 角

106.02

β 角

101.58

γ 角

104.42

组成

元素组成（原子分数）

组成信息

化学式

Pm2H10Au3

4.00 · 13.3%

20.00 · 66.7%

6.00 · 20.0%

能量与稳定性

凸包上方能量

0.1205

eV/atom

形成能

-0.2531

eV/atom

校正后总能量

-111.0552

原始总能量

-111.0552

电子结构

间接带隙

0.1022

直接带隙

0.6004

费米能级态密度

0.6761

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C10_184_spg1

分解产物

H6Au PmH3 PmAu3

计算时间

2025-05-26 11:19:30

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: agm006288196).

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 agm006288196
data_agm006288196
_cell_length_a     6.21033
_cell_length_b     8.04584
_cell_length_c     7.71450
_cell_angle_alpha  106.01715
_cell_angle_beta   101.57606
_cell_angle_gamma  104.42346
_cell_volume       343.47573
_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
  Pm1 Pm 0.31815 0.65264 0.64634 1.00000
  Pm2 Pm 0.56649 0.33601 0.36247 1.00000
  Pm3 Pm 0.48264 0.27655 0.83165 1.00000
  Pm4 Pm 0.49637 0.71903 0.18350 1.00000
  H1 H 0.83944 0.91771 0.14248 1.00000
  H2 H 0.29786 0.02510 0.21799 1.00000
  H3 H 0.23888 0.95523 0.75850 1.00000
  H4 H 0.63939 0.95661 0.72421 1.00000
  H5 H 0.98204 0.37934 0.41131 1.00000
  H6 H 0.53279 0.62149 0.43290 1.00000
  H7 H 0.90680 0.62249 0.59835 1.00000
  H8 H 0.41054 0.40037 0.59867 1.00000
  H9 H 0.75263 0.23316 0.06670 1.00000
  H10 H 0.19599 0.71753 0.94062 1.00000
  H11 H 0.13094 0.68514 0.33080 1.00000
  H12 H 0.05996 0.17588 0.76173 1.00000
  H13 H 0.33618 0.14617 0.50715 1.00000
  H14 H 0.65221 0.05563 0.35741 1.00000
  H15 H 0.58292 0.46486 0.14294 1.00000
  H16 H 0.38697 0.53205 0.88554 1.00000
  H17 H 0.79238 0.55221 0.98513 1.00000
  H18 H 0.19450 0.40806 0.05281 1.00000
  H19 H 0.89939 0.91013 0.46437 1.00000
  H20 H 0.81372 0.31648 0.66633 1.00000
  Au1 Au 0.05261 0.38255 0.21031 1.00000
  Au2 Au 0.86791 0.59915 0.80253 1.00000
  Au3 Au 0.20753 0.91271 0.42282 1.00000
  Au4 Au 0.85205 0.11193 0.56213 1.00000
  Au5 Au 0.74119 0.95243 0.94361 1.00000
  Au6 Au 0.26952 0.98135 0.98868 1.00000

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