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TbEr3Tm2

Alexandria ALEX

Alex-ID: agm003409279 · 空间群: C2/m (#12)

基础信息

化学式
TbEr3Tm2
Alex-ID
agm003409279
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
374.31
ų
晶胞参数 a
3.4550
Å
晶胞参数 b
10.0476
Å
晶胞参数 c
11.4948
Å
α 角
108.20
°
β 角
98.64
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbEr3Tm2
Tb
2.00 · 16.7%
Er
6.00 · 50.0%
Tm
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1330
eV/atom
形成能
0.1249
eV/atom
校正后总能量
-53.0296
eV
原始总能量
-53.0296
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
19.4148
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C3_878_spg12

分解产物

Er2Tm ErTm2 Tb3(Er2Tm)2

计算时间

2022-02-15 01:39:27.071579

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: agm003409279).

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 agm003409279
data_agm003409279
_cell_length_a     3.45503
_cell_length_b     10.04761
_cell_length_c     11.49480
_cell_angle_alpha  108.19868
_cell_angle_beta   98.64355
_cell_angle_gamma  90.00000
_cell_volume       374.30584
_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 0.31315 0.96004 0.62631 1.00000
  Tb2 Tb 0.68685 0.03996 0.37369 1.00000
  Er1 Er 0.30452 0.28640 0.60905 1.00000
  Er2 Er 0.06949 0.76651 0.13899 1.00000
  Er3 Er 0.44126 0.56099 0.88252 1.00000
  Er4 Er 0.69548 0.71360 0.39095 1.00000
  Er5 Er 0.55874 0.43901 0.11748 1.00000
  Er6 Er 0.93051 0.23349 0.86101 1.00000
  Tm1 Tm 0.30717 0.62675 0.61435 1.00000
  Tm2 Tm 0.69283 0.37325 0.38565 1.00000
  Tm3 Tm 0.92991 0.86293 0.85981 1.00000
  Tm4 Tm 0.07009 0.13707 0.14019 1.00000
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