TaMnB

Alexandria ALEX

Alex-ID: agm005674086 · 空间群: Pmma (#51)

Alexandria Database API

基础信息

化学式

TaMnB

Alex-ID

agm005674086

元素数

位点数

空间群

Pmma (#51)

晶系

orthorhombic

体积

200.59

Å³

晶胞参数 a

3.0991

晶胞参数 b

6.1235

晶胞参数 c

10.5700

α 角

90.00

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

TaMnB

6.00 · 33.3%

能量与稳定性

凸包上方能量

0.0191

eV/atom

形成能

-0.6191

eV/atom

校正后总能量

-177.3415

原始总能量

-177.3415

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

10.9301

总磁矩

-0.0009

μB

其他信息

原型 ID

ABC_337_spg51

分解产物

TaMnB

计算时间

2023-06-16 21:51:52.792610

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: agm005674086).

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 agm005674086
data_agm005674086
_cell_length_a     3.09907
_cell_length_b     6.12350
_cell_length_c     10.56999
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.58818
_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 0.00000 0.24302 0.95318 1.00000
  Ta2 Ta 0.00000 0.75698 0.04682 1.00000
  Ta3 Ta 0.00000 0.24302 0.54682 1.00000
  Ta4 Ta 0.00000 0.75698 0.45318 1.00000
  Ta5 Ta 0.00000 0.14262 0.25000 1.00000
  Ta6 Ta 0.00000 0.85738 0.75000 1.00000
  Mn1 Mn 0.50000 0.42366 0.12654 1.00000
  Mn2 Mn 0.50000 0.57634 0.87346 1.00000
  Mn3 Mn 0.50000 0.42366 0.37346 1.00000
  Mn4 Mn 0.50000 0.57634 0.62654 1.00000
  Mn5 Mn 0.50000 0.79299 0.25000 1.00000
  Mn6 Mn 0.50000 0.20701 0.75000 1.00000
  B1 B 0.50000 0.04992 0.08600 1.00000
  B2 B 0.50000 0.95008 0.91400 1.00000
  B3 B 0.50000 0.04992 0.41400 1.00000
  B4 B 0.50000 0.95008 0.58600 1.00000
  B5 B 0.00000 0.54595 0.25000 1.00000
  B6 B 0.00000 0.45405 0.75000 1.00000

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