Tm3Zr5O

Alexandria ALEX

Alex-ID: agm072265685 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式

Tm3Zr5O

Alex-ID

agm072265685

元素数

位点数

空间群

Pmmm (#47)

晶系

orthorhombic

体积

205.26

Å³

晶胞参数 a

4.6827

晶胞参数 b

6.6505

晶胞参数 c

6.5909

α 角

89.94

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tm3Zr5O

3.00 · 33.3%

5.00 · 55.6%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.1498

eV/atom

形成能

-0.6107

eV/atom

校正后总能量

-66.6099

原始总能量

-65.9076

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.5635

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C5_350_spg6

分解产物

TmZr5 Tm2O3 Tm

计算时间

2024-09-24 16:55:57.663054

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: agm072265685).

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 agm072265685
data_agm072265685
_cell_length_a     4.68275
_cell_length_b     6.65046
_cell_length_c     6.59088
_cell_angle_alpha  89.93988
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.25605
_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 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50000 0.00000 0.50000 1.00000
  Zr1 Zr 0.50000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.23584 0.24349 1.00000
  Zr3 Zr 0.00000 0.76416 0.75651 1.00000
  Zr4 Zr 0.00000 0.76470 0.24318 1.00000
  Zr5 Zr 0.00000 0.23530 0.75682 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000

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