CaSmHg3

Alexandria ALEX

Alex-ID: agm005897048 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

CaSmHg3

Alex-ID

agm005897048

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

264.25

Å³

晶胞参数 a

3.6042

晶胞参数 b

4.9935

晶胞参数 c

14.7926

α 角

90.00

β 角

97.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CaSmHg3

2.00 · 20.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.0505

eV/atom

形成能

-0.4006

eV/atom

校正后总能量

-19.6224

原始总能量

-19.6224

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.7928

总磁矩

0.0003

μB

其他信息

原型 ID

ABC3_4829_spg63

分解产物

SmHg2 Ca3Hg4 Ca2SmHg3

计算时间

2023-07-03 02:21:38.480629

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: agm005897048).

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 agm005897048
data_agm005897048
_cell_length_a     3.60424
_cell_length_b     4.99348
_cell_length_c     14.79264
_cell_angle_alpha  90.00000
_cell_angle_beta   96.99746
_cell_angle_gamma  90.00000
_cell_volume       264.25017
_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
  Ca1 Ca 0.20977 0.75000 0.41954 1.00000
  Ca2 Ca 0.79023 0.25000 0.58046 1.00000
  Sm1 Sm 0.92472 0.75000 0.84945 1.00000
  Sm2 Sm 0.07528 0.25000 0.15055 1.00000
  Hg1 Hg 0.62114 0.75000 0.24229 1.00000
  Hg2 Hg 0.37886 0.25000 0.75771 1.00000
  Hg3 Hg 0.52361 0.75000 0.04723 1.00000
  Hg4 Hg 0.47639 0.25000 0.95277 1.00000
  Hg5 Hg 0.67842 0.25000 0.35683 1.00000
  Hg6 Hg 0.32158 0.75000 0.64317 1.00000

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