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UMnTl2Se5

Alexandria ALEX

Alex-ID: agm005156994 · 空间群: Cmc2_1 (#36)

基础信息

化学式
UMnTl2Se5
Alex-ID
agm005156994
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
542.79
ų
晶胞参数 a
4.1339
Å
晶胞参数 b
9.5450
Å
晶胞参数 c
14.0906
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.51
°

组成

元素组成(原子分数)
组成信息
化学式
UMnTl2Se5
U
2.00 · 11.1%
Mn
2.00 · 11.1%
Tl
4.00 · 22.2%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0593
eV/atom
形成能
-0.6434
eV/atom
校正后总能量
-96.8679
eV
原始总能量
-96.8679
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
10.4903
总磁矩
9.9996
μB

其他信息

原型 ID

ABC2D5_219_spg36

分解产物

UMn2(TlSe3)2 U2(TlSe2)3 UTl3Se4 MnSe2

计算时间

2023-01-16 11:44:54.511631

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: agm005156994).

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 agm005156994
data_agm005156994
_cell_length_a     4.13391
_cell_length_b     9.54498
_cell_length_c     14.09056
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.50643
_cell_volume       542.79445
_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
  U1 U 0.79343 0.58686 0.52830 1.00000
  U2 U 0.20657 0.41314 0.02830 1.00000
  Mn1 Mn 0.56788 0.13576 0.92981 1.00000
  Mn2 Mn 0.43212 0.86424 0.42981 1.00000
  Tl1 Tl 0.88262 0.76523 0.82869 1.00000
  Tl2 Tl 0.10445 0.20889 0.66775 1.00000
  Tl3 Tl 0.11738 0.23477 0.32869 1.00000
  Tl4 Tl 0.89555 0.79111 0.16775 1.00000
  Se1 Se 0.34697 0.69395 0.00471 1.00000
  Se2 Se 0.69831 0.39662 0.89295 1.00000
  Se3 Se 0.50600 0.01201 0.78525 1.00000
  Se4 Se 0.28737 0.57474 0.65745 1.00000
  Se5 Se 0.94290 0.88580 0.52905 1.00000
  Se6 Se 0.65303 0.30605 0.50471 1.00000
  Se7 Se 0.30169 0.60338 0.39295 1.00000
  Se8 Se 0.49400 0.98799 0.28525 1.00000
  Se9 Se 0.71263 0.42526 0.15745 1.00000
  Se10 Se 0.05710 0.11420 0.02905 1.00000
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