Tm2(Be2Pt3)3

Alexandria ALEX

Alex-ID: agm005654013 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式

Tm2(Be2Pt3)3

Alex-ID

agm005654013

元素数

位点数

空间群

P6/mmm (#191)

晶系

hexagonal

体积

265.47

Å³

晶胞参数 a

5.4935

晶胞参数 b

5.4935

晶胞参数 c

10.1576

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Tm2(Be2Pt3)3

2.00 · 11.8%

6.00 · 35.3%

9.00 · 52.9%

能量与稳定性

凸包上方能量

0.1087

eV/atom

形成能

-0.7968

eV/atom

校正后总能量

-99.6374

原始总能量

-99.6374

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.1343

总磁矩

0.0000

μB

其他信息

原型 ID

A2B6C9_10_spg191

分解产物

Tm2BePt6 TmBe2Pt3 BePt

计算时间

2023-06-18 19:22:00.250265

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: agm005654013).

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 agm005654013
data_agm005654013
_cell_length_a     5.49353
_cell_length_b     5.49353
_cell_length_c     10.15756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       265.47442
_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
  Tm1 Tm 0.00000 0.00000 0.68972 1.00000
  Tm2 Tm 0.00000 0.00000 0.31028 1.00000
  Be1 Be 0.33333 0.66667 0.00000 1.00000
  Be2 Be 0.66667 0.33333 0.00000 1.00000
  Be3 Be 0.33333 0.66667 0.66555 1.00000
  Be4 Be 0.66667 0.33333 0.66555 1.00000
  Be5 Be 0.66667 0.33333 0.33445 1.00000
  Be6 Be 0.33333 0.66667 0.33445 1.00000
  Pt1 Pt 0.50000 0.00000 0.83270 1.00000
  Pt2 Pt 0.00000 0.50000 0.83270 1.00000
  Pt3 Pt 0.50000 0.50000 0.83270 1.00000
  Pt4 Pt 0.50000 0.00000 0.16730 1.00000
  Pt5 Pt 0.00000 0.50000 0.16730 1.00000
  Pt6 Pt 0.50000 0.50000 0.16730 1.00000
  Pt7 Pt 0.50000 0.00000 0.50000 1.00000
  Pt8 Pt 0.00000 0.50000 0.50000 1.00000
  Pt9 Pt 0.50000 0.50000 0.50000 1.00000

获取直接链接