Sr3CaTm2(PtO6)2

Alexandria ALEX

Alex-ID: agm010730833 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr3CaTm2(PtO6)2

Alex-ID

agm010730833

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

275.12

Å³

晶胞参数 a

5.7544

晶胞参数 b

5.8158

晶胞参数 c

8.2221

α 角

90.83

β 角

90.27

γ 角

90.48

组成

元素组成（原子分数）

组成信息

化学式

Sr3CaTm2(PtO6)2

3.00 · 15.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0202

eV/atom

形成能

-2.6873

eV/atom

校正后总能量

-141.4332

原始总能量

-133.0057

电子结构

间接带隙

0.0000

直接带隙

0.0238

费米能级态密度

14.5135

总磁矩

1.7278

μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Ca6PtO8 Sr2TmPtO6 SrO4 Tm2Pt2O7 Tm2O3

计算时间

2024-12-22 14:43:26

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: agm010730833).

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 agm010730833
data_agm010730833
_cell_length_a     5.75438
_cell_length_b     5.81578
_cell_length_c     8.22206
_cell_angle_alpha  90.83030
_cell_angle_beta   90.27093
_cell_angle_gamma  90.48482
_cell_volume       275.11926
_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
  Sr1 Sr 0.75206 0.74397 0.50641 1.00000
  Sr2 Sr 0.25436 0.23818 0.00455 1.00000
  Sr3 Sr 0.24853 0.25541 0.49459 1.00000
  Ca1 Ca 0.73537 0.77024 0.99012 1.00000
  Tm1 Tm 0.75412 0.25188 0.75162 1.00000
  Tm2 Tm 0.24528 0.74821 0.24835 1.00000
  Pt1 Pt 0.74625 0.25040 0.24803 1.00000
  Pt2 Pt 0.25473 0.74944 0.75222 1.00000
  O1 O 0.20886 0.70747 0.51067 1.00000
  O2 O 0.70571 0.18821 0.00998 1.00000
  O3 O 0.03244 0.05710 0.24758 1.00000
  O4 O 0.54590 0.56161 0.75441 1.00000
  O5 O 0.79052 0.29837 0.48916 1.00000
  O6 O 0.30969 0.79200 0.99093 1.00000
  O7 O 0.96468 0.93913 0.76158 1.00000
  O8 O 0.45894 0.44163 0.25168 1.00000
  O9 O 0.44854 0.03056 0.71283 1.00000
  O10 O 0.93229 0.53664 0.19752 1.00000
  O11 O 0.54979 0.97220 0.29103 1.00000
  O12 O 0.06193 0.46734 0.78676 1.00000

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