Tb4CoNi(RuO6)2

Alexandria ALEX

Alex-ID: agm011234976 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Tb4CoNi(RuO6)2

Alex-ID

agm011234976

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

235.08

Å³

晶胞参数 a

5.3058

晶胞参数 b

5.7746

晶胞参数 c

7.6727

α 角

90.01

β 角

89.94

γ 角

89.98

组成

元素组成（原子分数）

组成信息

化学式

Tb4CoNi(RuO6)2

4.00 · 20.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0359

eV/atom

形成能

-2.6299

eV/atom

校正后总能量

-162.0843

原始总能量

-149.6188

电子结构

间接带隙

0.0000

直接带隙

0.0129

费米能级态密度

8.9694

总磁矩

9.0075

μB

其他信息

原型 ID

ABC2D4E12_3_spg1

分解产物

Tb5(RuO6)2 NiO Co3O4 Ni RuO2

计算时间

2024-05-03 02:07:23.326128

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: agm011234976).

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 agm011234976
data_agm011234976
_cell_length_a     5.30585
_cell_length_b     5.77463
_cell_length_c     7.67266
_cell_angle_alpha  90.01416
_cell_angle_beta   89.93903
_cell_angle_gamma  89.98131
_cell_volume       235.08494
_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
  Tb1 Tb 0.97487 0.42250 0.74930 1.00000
  Tb2 Tb 0.52720 0.92183 0.75248 1.00000
  Tb3 Tb 0.02513 0.57750 0.25070 1.00000
  Tb4 Tb 0.47280 0.07817 0.24752 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.12056 0.04327 0.75462 1.00000
  O2 O 0.37930 0.54365 0.74628 1.00000
  O3 O 0.87944 0.95673 0.24538 1.00000
  O4 O 0.62070 0.45635 0.25372 1.00000
  O5 O 0.81902 0.69687 0.93855 1.00000
  O6 O 0.67985 0.19752 0.56119 1.00000
  O7 O 0.18922 0.31058 0.44265 1.00000
  O8 O 0.31152 0.80920 0.05778 1.00000
  O9 O 0.18098 0.30313 0.06145 1.00000
  O10 O 0.32015 0.80248 0.43881 1.00000
  O11 O 0.81078 0.68942 0.55735 1.00000
  O12 O 0.68848 0.19080 0.94222 1.00000

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