Tm5(Mg2Co)2

Alexandria ALEX

Alex-ID: agm005673685 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Tm5(Mg2Co)2

Alex-ID

agm005673685

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

506.42

Å³

晶胞参数 a

3.5137

晶胞参数 b

7.9449

晶胞参数 c

18.1408

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

Tm5(Mg2Co)2

10.00 · 45.5%

8.00 · 36.4%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.0145

eV/atom

形成能

-0.1404

eV/atom

校正后总能量

-89.0563

原始总能量

-89.0563

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

20.1368

总磁矩

0.0001

μB

其他信息

原型 ID

A2B4C5_112_spg55

分解产物

TmMg2 Tm9Mg5Co4 Tm4Mg3Co2

计算时间

2023-06-22 04:08:28.759331

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: agm005673685).

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 agm005673685
data_agm005673685
_cell_length_a     3.51368
_cell_length_b     7.94491
_cell_length_c     18.14080
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       506.41639
_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
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.22901 0.22130 1.00000
  Tm4 Tm 0.00000 0.77099 0.77870 1.00000
  Tm5 Tm 0.00000 0.72901 0.27870 1.00000
  Tm6 Tm 0.00000 0.27099 0.72130 1.00000
  Tm7 Tm 0.00000 0.37134 0.40324 1.00000
  Tm8 Tm 0.00000 0.62866 0.59676 1.00000
  Tm9 Tm 0.00000 0.87134 0.09676 1.00000
  Tm10 Tm 0.00000 0.12866 0.90324 1.00000
  Mg1 Mg 0.50000 0.30572 0.56526 1.00000
  Mg2 Mg 0.50000 0.69428 0.43474 1.00000
  Mg3 Mg 0.50000 0.80572 0.93474 1.00000
  Mg4 Mg 0.50000 0.19428 0.06526 1.00000
  Mg5 Mg 0.50000 0.45196 0.84782 1.00000
  Mg6 Mg 0.50000 0.54804 0.15218 1.00000
  Mg7 Mg 0.50000 0.95196 0.65218 1.00000
  Mg8 Mg 0.50000 0.04804 0.34782 1.00000
  Co1 Co 0.50000 0.45337 0.29908 1.00000
  Co2 Co 0.50000 0.54663 0.70092 1.00000
  Co3 Co 0.50000 0.95337 0.20092 1.00000
  Co4 Co 0.50000 0.04663 0.79908 1.00000

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