TaCo3H

Alexandria ALEX

Alex-ID: agm003071685 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

TaCo3H

Alex-ID

agm003071685

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

205.21

Å³

晶胞参数 a

15.6461

晶胞参数 b

4.4035

晶胞参数 c

5.2353

α 角

90.00

β 角

145.33

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

TaCo3H

4.00 · 20.0%

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.1663

eV/atom

形成能

-0.0855

eV/atom

校正后总能量

-147.5653

原始总能量

-147.5653

电子结构

间接带隙

0.0000

直接带隙

0.0022

费米能级态密度

16.5456

总磁矩

6.7060

μB

其他信息

原型 ID

ABC3_1225_spg14

分解产物

TaCo3H

计算时间

2016-01-27 11:59:18

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: agm003071685).

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 agm003071685
data_agm003071685
_cell_length_a     15.64612
_cell_length_b     4.40347
_cell_length_c     5.23534
_cell_angle_alpha  90.00000
_cell_angle_beta   145.32519
_cell_angle_gamma  90.00000
_cell_volume       205.20884
_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
  H1 H 0.49856 0.74013 0.60562 1.00000
  H2 H 0.50144 0.25987 0.39438 1.00000
  H3 H 0.00144 0.24013 0.89438 1.00000
  H4 H 0.99856 0.75987 0.10562 1.00000
  Co1 Co 0.39486 0.89718 0.10431 1.00000
  Co2 Co 0.60514 0.10282 0.89569 1.00000
  Co3 Co 0.10514 0.39718 0.39569 1.00000
  Co4 Co 0.89486 0.60282 0.60431 1.00000
  Co5 Co 0.35595 0.40517 0.26022 1.00000
  Co6 Co 0.64405 0.59483 0.73978 1.00000
  Co7 Co 0.14405 0.90517 0.23978 1.00000
  Co8 Co 0.85595 0.09483 0.76022 1.00000
  Co9 Co 0.39511 0.89384 0.61112 1.00000
  Co10 Co 0.60489 0.10616 0.38888 1.00000
  Co11 Co 0.10489 0.39384 0.88888 1.00000
  Co12 Co 0.89511 0.60616 0.11112 1.00000
  Ta1 Ta 0.15511 0.90778 0.77101 1.00000
  Ta2 Ta 0.84489 0.09222 0.22899 1.00000
  Ta3 Ta 0.34489 0.40778 0.72899 1.00000
  Ta4 Ta 0.65511 0.59222 0.27101 1.00000

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