CeTa(H3Pt)2

Alexandria ALEX

Alex-ID: agm007805594 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CeTa(H3Pt)2

Alex-ID

agm007805594

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

210.37

Å³

晶胞参数 a

4.0603

晶胞参数 b

6.6694

晶胞参数 c

7.7903

α 角

94.29

β 角

90.11

γ 角

89.97

组成

元素组成（原子分数）

组成信息

化学式

CeTa(H3Pt)2

2.00 · 10.0%

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0692

eV/atom

形成能

-0.4112

eV/atom

校正后总能量

-107.0250

原始总能量

-107.0250

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

13.8420

总磁矩

1.6780

μB

其他信息

原型 ID

ABC2D6_2606_spg2

分解产物

CeH6Pt Ta2H2Pt TaPt2 CeH3

计算时间

2024-03-15 21:01:06.949852

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: agm007805594).

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 agm007805594
data_agm007805594
_cell_length_a     4.06033
_cell_length_b     6.66939
_cell_length_c     7.79031
_cell_angle_alpha  94.29457
_cell_angle_beta   90.10979
_cell_angle_gamma  89.96994
_cell_volume       210.36826
_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
  Ce1 Ce 0.75039 0.74349 0.64974 1.00000
  Ce2 Ce 0.24961 0.25651 0.35026 1.00000
  Ta1 Ta 0.74970 0.16979 0.97420 1.00000
  Ta2 Ta 0.25030 0.83021 0.02580 1.00000
  H1 H 0.00667 0.96410 0.85878 1.00000
  H2 H 0.49450 0.96305 0.85888 1.00000
  H3 H 0.99333 0.03590 0.14122 1.00000
  H4 H 0.50550 0.03695 0.14112 1.00000
  H5 H 0.75202 0.41880 0.47993 1.00000
  H6 H 0.71552 0.72805 0.31047 1.00000
  H7 H 0.24798 0.58120 0.52007 1.00000
  H8 H 0.28448 0.27195 0.68953 1.00000
  H9 H 0.75993 0.07615 0.49250 1.00000
  H10 H 0.74914 0.31934 0.19750 1.00000
  H11 H 0.24007 0.92385 0.50750 1.00000
  H12 H 0.25086 0.68066 0.80250 1.00000
  Pt1 Pt 0.24680 0.41656 0.89260 1.00000
  Pt2 Pt 0.25333 0.73952 0.35057 1.00000
  Pt3 Pt 0.75320 0.58344 0.10740 1.00000
  Pt4 Pt 0.74667 0.26048 0.64943 1.00000

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