TaTi2(MnN2)3

Alexandria ALEX

Alex-ID: agm034115686 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

TaTi2(MnN2)3

Alex-ID

agm034115686

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

119.01

Å³

晶胞参数 a

6.5982

晶胞参数 b

6.5982

晶胞参数 c

6.1378

α 角

77.69

β 角

77.69

γ 角

27.16

组成

元素组成（原子分数）

组成信息

化学式

TaTi2(MnN2)3

1.00 · 8.3%

2.00 · 16.7%

3.00 · 25.0%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.1530

eV/atom

形成能

-0.9686

eV/atom

校正后总能量

-114.4897

原始总能量

-114.4897

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

7.5433

总磁矩

10.5034

μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Ti3MnN4 Mn2N Ta3N5 MnN

计算时间

2024-08-08 02:38:07.692935

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: agm034115686).

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

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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 agm034115686
data_agm034115686
_cell_length_a     6.59819
_cell_length_b     6.59819
_cell_length_c     6.13781
_cell_angle_alpha  77.68980
_cell_angle_beta   77.68980
_cell_angle_gamma  27.15976
_cell_volume       119.00686
_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
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.17057 0.17057 0.65818 1.00000
  Ti2 Ti 0.82943 0.82943 0.34182 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.17226 0.17226 0.17364 1.00000
  Mn3 Mn 0.82774 0.82774 0.82636 1.00000
  N1 N 0.66650 0.66650 0.90693 1.00000
  N2 N 0.33387 0.33387 0.57120 1.00000
  N3 N 0.33350 0.33350 0.09307 1.00000
  N4 N 0.00289 0.00289 0.23857 1.00000
  N5 N 0.99711 0.99711 0.76143 1.00000
  N6 N 0.66613 0.66613 0.42880 1.00000

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