Ac3TcB7

Alexandria ALEX

Alex-ID: agm005996958 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Ac3TcB7

Alex-ID

agm005996958

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

328.86

Å³

晶胞参数 a

3.7311

晶胞参数 b

8.6580

晶胞参数 c

10.4251

α 角

90.00

β 角

90.00

γ 角

102.44

组成

元素组成（原子分数）

组成信息

化学式

Ac3TcB7

6.00 · 27.3%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.2539

eV/atom

形成能

-0.1588

eV/atom

校正后总能量

-142.3608

原始总能量

-142.3608

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.3688

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C7_184_spg11

分解产物

Tc7B3 Ac AcB6

计算时间

2023-08-11 13:56:46.500458

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: agm005996958).

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 agm005996958
data_agm005996958
_cell_length_a     3.73107
_cell_length_b     8.65797
_cell_length_c     10.42508
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99997
_cell_angle_gamma  102.44282
_cell_volume       328.85634
_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
  Ac1 Ac 0.09625 0.19251 0.44490 1.00000
  Ac2 Ac 0.90375 0.80749 0.55510 1.00000
  Ac3 Ac 0.25570 0.51140 0.75000 1.00000
  Ac4 Ac 0.74430 0.48860 0.25000 1.00000
  Ac5 Ac 0.09625 0.19251 0.05510 1.00000
  Ac6 Ac 0.90375 0.80749 0.94490 1.00000
  Tc1 Tc 0.93211 0.86421 0.25000 1.00000
  Tc2 Tc 0.06789 0.13579 0.75000 1.00000
  B1 B 0.47205 0.94409 0.75000 1.00000
  B2 B 0.52795 0.05591 0.25000 1.00000
  B3 B 0.46029 0.92059 0.36751 1.00000
  B4 B 0.53971 0.07941 0.63249 1.00000
  B5 B 0.53971 0.07941 0.86751 1.00000
  B6 B 0.46029 0.92059 0.13249 1.00000
  B7 B 0.35743 0.71486 0.34205 1.00000
  B8 B 0.64257 0.28514 0.65795 1.00000
  B9 B 0.27250 0.54500 0.46599 1.00000
  B10 B 0.72750 0.45500 0.53401 1.00000
  B11 B 0.72750 0.45500 0.96599 1.00000
  B12 B 0.27250 0.54500 0.03401 1.00000
  B13 B 0.35743 0.71486 0.15795 1.00000
  B14 B 0.64257 0.28514 0.84205 1.00000

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