Tm(TcO4)3

Alexandria ALEX

Alex-ID: agm075993249 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Tm(TcO4)3

Alex-ID

agm075993249

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

312.17

Å³

晶胞参数 a

5.7785

晶胞参数 b

7.2344

晶胞参数 c

8.7762

α 角

92.19

β 角

109.11

γ 角

113.38

组成

元素组成（原子分数）

组成信息

化学式

Tm(TcO4)3

1.00 · 6.3%

3.00 · 18.8%

12.00 · 75.0%

能量与稳定性

凸包上方能量

0.0003

eV/atom

形成能

-2.2725

eV/atom

校正后总能量

-131.4287

原始总能量

-123.0012

电子结构

间接带隙

2.8514

直接带隙

2.8548

费米能级态密度

0.0000

总磁矩

0.1417

μB

其他信息

原型 ID

AB3C12_466_spg8

分解产物

Tm(TcO4)3

计算时间

2025-02-10 12:54:01

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: agm075993249).

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 agm075993249
data_agm075993249
_cell_length_a     5.77853
_cell_length_b     7.23445
_cell_length_c     8.77617
_cell_angle_alpha  92.19066
_cell_angle_beta   109.11140
_cell_angle_gamma  113.37756
_cell_volume       312.16801
_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 0.72031 0.61165 0.95468 1.00000
  Tc1 Tc 0.33039 0.52306 0.26098 1.00000
  Tc2 Tc 0.37294 0.98731 0.88483 1.00000
  Tc3 Tc 0.95148 0.36623 0.66229 1.00000
  O1 O 0.55280 0.57789 0.15288 1.00000
  O2 O 0.21747 0.27027 0.27940 1.00000
  O3 O 0.85308 0.12397 0.70522 1.00000
  O4 O 0.53268 0.25507 0.94116 1.00000
  O5 O 0.61093 0.88729 0.96231 1.00000
  O6 O 0.81015 0.49724 0.75005 1.00000
  O7 O 0.49597 0.67496 0.45258 1.00000
  O8 O 0.11216 0.88514 0.96174 1.00000
  O9 O 0.30963 0.49974 0.75398 1.00000
  O10 O 0.05121 0.57093 0.14758 1.00000
  O11 O 0.23438 0.91616 0.67622 1.00000
  O12 O 0.84444 0.35309 0.45412 1.00000

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