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Tm3Be2Co3

Alexandria ALEX

Alex-ID: agm009736040 · 空间群: Cmcm (#63)

基础信息

化学式
Tm3Be2Co3
Alex-ID
agm009736040
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
254.87
ų
晶胞参数 a
5.3571
Å
晶胞参数 b
5.3571
Å
晶胞参数 c
13.1184
Å
α 角
90.00
°
β 角
90.00
°
γ 角
137.39
°

组成

元素组成(原子分数)
组成信息
化学式
Tm3Be2Co3
Tm
6.00 · 37.5%
Be
4.00 · 25.0%
Co
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0461
eV/atom
形成能
-0.2228
eV/atom
校正后总能量
-88.0408
eV
原始总能量
-88.0408
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0188
eV
费米能级态密度
9.3590
总磁矩
0.0002
μB

其他信息

原型 ID

A2B3C3_64_spg63

分解产物

Tm7Co3 Tm2BeCo2 Be2Co

计算时间

2024-03-10 02:51:13.885706

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: agm009736040).

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 agm009736040
data_agm009736040
_cell_length_a     5.35710
_cell_length_b     5.35710
_cell_length_c     13.11835
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.39074
_cell_volume       254.87279
_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 0.58563 0.41437 0.89159 1.00000
  Tm2 Tm 0.41437 0.58563 0.39159 1.00000
  Tm3 Tm 0.58563 0.41437 0.60841 1.00000
  Tm4 Tm 0.41437 0.58563 0.10841 1.00000
  Tm5 Tm 0.87110 0.12890 0.75000 1.00000
  Tm6 Tm 0.12890 0.87110 0.25000 1.00000
  Be1 Be 0.70733 0.29267 0.40528 1.00000
  Be2 Be 0.29267 0.70733 0.90528 1.00000
  Be3 Be 0.70733 0.29267 0.09472 1.00000
  Be4 Be 0.29267 0.70733 0.59472 1.00000
  Co1 Co 0.85673 0.14327 0.96738 1.00000
  Co2 Co 0.14327 0.85673 0.46738 1.00000
  Co3 Co 0.85673 0.14327 0.53262 1.00000
  Co4 Co 0.14327 0.85673 0.03262 1.00000
  Co5 Co 0.18160 0.81840 0.75000 1.00000
  Co6 Co 0.81840 0.18160 0.25000 1.00000
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