Tm2ZrN3

Alexandria ALEX

Alex-ID: agm031868630 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Tm2ZrN3

Alex-ID

agm031868630

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

317.25

Å³

晶胞参数 a

11.0914

晶胞参数 b

10.5776

晶胞参数 c

5.7895

α 角

79.47

β 角

69.65

γ 角

30.88

组成

元素组成（原子分数）

组成信息

化学式

Tm2ZrN3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.0033

eV/atom

校正后总能量

-213.4741

原始总能量

-213.4741

电子结构

间接带隙

0.0000

直接带隙

0.0105

费米能级态密度

3.3170

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Tm2ZrN3

计算时间

2024-12-28 06:58:35

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: agm031868630).

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 agm031868630
data_agm031868630
_cell_length_a     11.09136
_cell_length_b     10.57761
_cell_length_c     5.78953
_cell_angle_alpha  79.46852
_cell_angle_beta   69.65478
_cell_angle_gamma  30.87671
_cell_volume       317.25245
_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 0.99984 0.99984 0.50016 1.00000
  Tm2 Tm 0.41679 0.41679 0.58321 1.00000
  Tm3 Tm 0.83321 0.83321 0.66679 1.00000
  Tm4 Tm 0.25016 0.25016 0.74984 1.00000
  Tm5 Tm 0.74984 0.74984 0.25016 1.00000
  Tm6 Tm 0.66679 0.66679 0.83321 1.00000
  Tm7 Tm 0.58321 0.58321 0.41679 1.00000
  Tm8 Tm 0.50016 0.50016 0.99984 1.00000
  Zr1 Zr 0.91676 0.91676 0.08324 1.00000
  Zr2 Zr 0.33324 0.33324 0.16676 1.00000
  Zr3 Zr 0.16676 0.16676 0.33324 1.00000
  Zr4 Zr 0.08324 0.08324 0.91676 1.00000
  N1 N 0.66493 0.16534 0.84389 1.00000
  N2 N 0.16534 0.66493 0.32584 1.00000
  N3 N 0.58507 0.08466 0.40611 1.00000
  N4 N 0.08466 0.58507 0.92416 1.00000
  N5 N 0.49074 0.00926 0.00926 1.00000
  N6 N 0.00926 0.49074 0.49074 1.00000
  N7 N 0.92416 0.40611 0.08466 1.00000
  N8 N 0.40611 0.92416 0.58507 1.00000
  N9 N 0.32584 0.84389 0.16534 1.00000
  N10 N 0.84389 0.32584 0.66493 1.00000
  N11 N 0.75926 0.24074 0.24074 1.00000
  N12 N 0.24074 0.75926 0.75926 1.00000

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