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Tb4Sm4Tm3

Alexandria ALEX

Alex-ID: agm005704450 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Tb4Sm4Tm3
Alex-ID
agm005704450
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
354.34
ų
晶胞参数 a
3.5410
Å
晶胞参数 b
5.5826
Å
晶胞参数 c
18.2294
Å
α 角
98.83
°
β 角
95.61
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb4Sm4Tm3
Tb
4.00 · 36.4%
Sm
4.00 · 36.4%
Tm
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.0480
eV/atom
形成能
0.0440
eV/atom
校正后总能量
-50.3536
eV
原始总能量
-50.3536
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
18.7978
总磁矩
0.0005
μB

其他信息

原型 ID

A3B4C4_75_spg12

分解产物

TbSm4Tm Tb2Sm3Tm4 Tb2Sm

计算时间

2023-07-02 01:57:15.857318

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: agm005704450).

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 agm005704450
data_agm005704450
_cell_length_a     3.54095
_cell_length_b     5.58260
_cell_length_c     18.22935
_cell_angle_alpha  98.83031
_cell_angle_beta   95.60923
_cell_angle_gamma  89.99562
_cell_volume       354.33571
_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 0.54522 0.54367 0.08730 1.00000
  Tb2 Tb 0.45479 0.45634 0.91266 1.00000
  Tb3 Tb 0.81571 0.81776 0.63612 1.00000
  Tb4 Tb 0.18420 0.18228 0.36391 1.00000
  Sm1 Sm 0.59771 0.09575 0.19155 1.00000
  Sm2 Sm 0.27689 0.27835 0.55735 1.00000
  Sm3 Sm 0.72304 0.72169 0.44268 1.00000
  Sm4 Sm 0.40228 0.90427 0.80845 1.00000
  Tm1 Tm 0.13218 0.62979 0.25937 1.00000
  Tm2 Tm 0.86782 0.37024 0.74064 1.00000
  Tm3 Tm 0.00000 1.00000 0.99997 1.00000
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