Na3HgAs2

Alexandria ALEX

Alex-ID: agm005677568 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Na3HgAs2

Alex-ID

agm005677568

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

701.71

Å³

晶胞参数 a

8.4935

晶胞参数 b

9.3807

晶胞参数 c

9.2013

α 角

90.00

β 角

106.83

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Na3HgAs2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.1368

eV/atom

形成能

-0.2250

eV/atom

校正后总能量

-59.8681

原始总能量

-59.8681

电子结构

间接带隙

0.0000

直接带隙

0.0270

费米能级态密度

17.1455

总磁矩

3.6359

μB

其他信息

原型 ID

AB2C3_59_spg14

分解产物

NaHg3 Na4HgAs2 NaAs

计算时间

2023-08-22 22:18:01.165117

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: agm005677568).

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 agm005677568
data_agm005677568
_cell_length_a     8.49354
_cell_length_b     9.38073
_cell_length_c     9.20130
_cell_angle_alpha  90.00000
_cell_angle_beta   106.83314
_cell_angle_gamma  90.00000
_cell_volume       701.70646
_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
  Na1 Na 0.21005 0.92818 0.04138 1.00000
  Na2 Na 0.28995 0.42818 0.45862 1.00000
  Na3 Na 0.78995 0.07182 0.95862 1.00000
  Na4 Na 0.71005 0.57182 0.54138 1.00000
  Na5 Na 0.34222 0.51295 0.10287 1.00000
  Na6 Na 0.15778 0.01295 0.39713 1.00000
  Na7 Na 0.65778 0.48705 0.89713 1.00000
  Na8 Na 0.84222 0.98705 0.60287 1.00000
  Na9 Na 0.92414 0.71603 0.17580 1.00000
  Na10 Na 0.57586 0.21603 0.32420 1.00000
  Na11 Na 0.07586 0.28397 0.82420 1.00000
  Na12 Na 0.42414 0.78397 0.67580 1.00000
  Hg1 Hg 0.55634 0.83860 0.29260 1.00000
  Hg2 Hg 0.94366 0.33860 0.20740 1.00000
  Hg3 Hg 0.44366 0.16140 0.70740 1.00000
  Hg4 Hg 0.05634 0.66140 0.79260 1.00000
  As1 As 0.79541 0.98723 0.26806 1.00000
  As2 As 0.70459 0.48723 0.23194 1.00000
  As3 As 0.20459 0.01277 0.73194 1.00000
  As4 As 0.29541 0.51277 0.76806 1.00000
  As5 As 0.30022 0.72812 0.33197 1.00000
  As6 As 0.19978 0.22812 0.16803 1.00000
  As7 As 0.69978 0.27188 0.66803 1.00000
  As8 As 0.80022 0.77188 0.83197 1.00000

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