Y2TmN3

Alexandria ALEX

Alex-ID: agm034146223 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Y2TmN3

Alex-ID

agm034146223

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

349.57

Å³

晶胞参数 a

11.4534

晶胞参数 b

10.9211

晶胞参数 c

5.9818

α 角

79.47

β 角

69.63

γ 角

30.90

组成

元素组成（原子分数）

组成信息

化学式

Y2TmN3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0040

eV/atom

形成能

-1.9210

eV/atom

校正后总能量

-211.1251

原始总能量

-211.1250

电子结构

间接带隙

0.1438

直接带隙

0.1438

费米能级态密度

1.0950

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

TmN YN

计算时间

2024-12-11 03:30:10

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: agm034146223).

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 agm034146223
data_agm034146223
_cell_length_a     11.45340
_cell_length_b     10.92108
_cell_length_c     5.98180
_cell_angle_alpha  79.47256
_cell_angle_beta   69.63139
_cell_angle_gamma  30.89605
_cell_volume       349.57001
_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
  Y1 Y 0.00029 0.00029 0.49971 1.00000
  Y2 Y 0.41644 0.41644 0.58356 1.00000
  Y3 Y 0.83356 0.83356 0.66644 1.00000
  Y4 Y 0.24971 0.24971 0.75029 1.00000
  Y5 Y 0.75029 0.75029 0.24971 1.00000
  Y6 Y 0.66644 0.66644 0.83356 1.00000
  Y7 Y 0.58356 0.58356 0.41644 1.00000
  Y8 Y 0.49971 0.49971 0.00029 1.00000
  Tm1 Tm 0.91672 0.91672 0.08328 1.00000
  Tm2 Tm 0.33328 0.33328 0.16672 1.00000
  Tm3 Tm 0.16672 0.16672 0.33328 1.00000
  Tm4 Tm 0.08328 0.08328 0.91672 1.00000
  N1 N 0.66584 0.16589 0.83787 1.00000
  N2 N 0.16589 0.66584 0.33040 1.00000
  N3 N 0.58416 0.08411 0.41213 1.00000
  N4 N 0.08411 0.58416 0.91960 1.00000
  N5 N 0.49618 0.00382 0.00382 1.00000
  N6 N 0.00382 0.49618 0.49618 1.00000
  N7 N 0.91960 0.41213 0.08411 1.00000
  N8 N 0.41213 0.91960 0.58416 1.00000
  N9 N 0.33040 0.83787 0.16589 1.00000
  N10 N 0.83787 0.33040 0.66584 1.00000
  N11 N 0.75382 0.24618 0.24618 1.00000
  N12 N 0.24618 0.75382 0.75382 1.00000

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