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Tb36Tl5Ni13

Alexandria ALEX

Alex-ID: agm009264753 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tb36Tl5Ni13
Alex-ID
agm009264753
元素数
3
位点数
54
空间群
C2/m (#12)
晶系
monoclinic
体积
1,385.26
ų
晶胞参数 a
8.4439
Å
晶胞参数 b
8.4439
Å
晶胞参数 c
21.9669
Å
α 角
76.09
°
β 角
76.09
°
γ 角
67.50
°

组成

元素组成（原子分数）
组成信息
化学式
Tb36Tl5Ni13
Tb
36.00 · 66.7%
Tl
5.00 · 9.3%
Ni
13.00 · 24.1%

能量与稳定性

凸包上方能量
0.0019
eV/atom
形成能
-0.3098
eV/atom
校正后总能量
-270.5158
eV
原始总能量
-270.5158
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
52.1696
总磁矩
0.0002
μB

其他信息

原型 ID

A5B13C36_0_spg12

分解产物

Tb4TlNi Tb12TlNi5

计算时间

2024-07-22 06:05:27.397464

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: agm009264753).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm009264753
data_agm009264753
_cell_length_a     8.44389
_cell_length_b     8.44389
_cell_length_c     21.96688
_cell_angle_alpha  76.09171
_cell_angle_beta   76.09171
_cell_angle_gamma  67.50435
_cell_volume       1385.25911
_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
  Tb1 Tb 0.10916 0.10916 0.34167 1.00000
  Tb2 Tb 0.44309 0.44309 0.67586 1.00000
  Tb3 Tb 0.79879 0.79879 0.00466 1.00000
  Tb4 Tb 0.89084 0.89084 0.65833 1.00000
  Tb5 Tb 0.20121 0.20121 0.99534 1.00000
  Tb6 Tb 0.55691 0.55691 0.32414 1.00000
  Tb7 Tb 0.75215 0.75215 0.52255 1.00000
  Tb8 Tb 0.07094 0.07094 0.87026 1.00000
  Tb9 Tb 0.42432 0.42432 0.18381 1.00000
  Tb10 Tb 0.24785 0.24785 0.47745 1.00000
  Tb11 Tb 0.57568 0.57568 0.81619 1.00000
  Tb12 Tb 0.92906 0.92906 0.12974 1.00000
  Tb13 Tb 0.81071 0.42499 0.44090 1.00000
  Tb14 Tb 0.14381 0.75802 0.77663 1.00000
  Tb15 Tb 0.47876 0.08968 0.10679 1.00000
  Tb16 Tb 0.57501 0.18929 0.55910 1.00000
  Tb17 Tb 0.91032 0.52124 0.89321 1.00000
  Tb18 Tb 0.24198 0.85619 0.22337 1.00000
  Tb19 Tb 0.18929 0.57501 0.55910 1.00000
  Tb20 Tb 0.52124 0.91032 0.89321 1.00000
  Tb21 Tb 0.85619 0.24198 0.22337 1.00000
  Tb22 Tb 0.42499 0.81071 0.44090 1.00000
  Tb23 Tb 0.75802 0.14381 0.77663 1.00000
  Tb24 Tb 0.08968 0.47876 0.10679 1.00000
  Tb25 Tb 0.31467 0.89892 0.60605 1.00000
  Tb26 Tb 0.63957 0.23152 0.94308 1.00000
  Tb27 Tb 0.97994 0.57208 0.26833 1.00000
  Tb28 Tb 0.10108 0.68533 0.39395 1.00000
  Tb29 Tb 0.42792 0.02006 0.73167 1.00000
  Tb30 Tb 0.76848 0.36043 0.05692 1.00000
  Tb31 Tb 0.89892 0.31467 0.60605 1.00000
  Tb32 Tb 0.23152 0.63957 0.94308 1.00000
  Tb33 Tb 0.57208 0.97994 0.26833 1.00000
  Tb34 Tb 0.68533 0.10108 0.39395 1.00000
  Tb35 Tb 0.02006 0.42792 0.73167 1.00000
  Tb36 Tb 0.36043 0.76848 0.05692 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.33018 0.33018 0.83412 1.00000
  Tl3 Tl 0.66982 0.66982 0.16588 1.00000
  Tl4 Tl 0.33323 0.33323 0.32935 1.00000
  Tl5 Tl 0.66677 0.66677 0.67065 1.00000
  Ni1 Ni 0.45324 0.45324 0.45286 1.00000
  Ni2 Ni 0.78075 0.78075 0.78429 1.00000
  Ni3 Ni 0.12661 0.12661 0.12402 1.00000
  Ni4 Ni 0.54676 0.54676 0.54714 1.00000
  Ni5 Ni 0.87339 0.87339 0.87598 1.00000
  Ni6 Ni 0.21925 0.21925 0.21571 1.00000
  Ni7 Ni 0.00000 0.00000 0.00000 1.00000
  Ni8 Ni 0.75179 0.75179 0.37302 1.00000
  Ni9 Ni 0.08097 0.08097 0.70585 1.00000
  Ni10 Ni 0.42004 0.42004 0.04399 1.00000
  Ni11 Ni 0.24821 0.24821 0.62698 1.00000
  Ni12 Ni 0.57996 0.57996 0.95601 1.00000
  Ni13 Ni 0.91903 0.91903 0.29415 1.00000
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