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Pa2TiMnS5

Alexandria ALEX

Alex-ID: agm005149905 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pa2TiMnS5
Alex-ID
agm005149905
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
322.44
ų
晶胞参数 a
3.6061
Å
晶胞参数 b
7.9856
Å
晶胞参数 c
11.4938
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.05
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2TiMnS5
Pa
4.00 · 22.2%
Ti
2.00 · 11.1%
Mn
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0396
eV/atom
形成能
-1.7485
eV/atom
校正后总能量
-144.8715
eV
原始总能量
-138.2369
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
14.3030
总磁矩
2.0275
μB

其他信息

原型 ID

ABC2D5_211_spg36

分解产物

Pa2S3 PaS2 Ti3S4 Mn

计算时间

2023-01-19 13:53:45.894677

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: agm005149905).

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 agm005149905
data_agm005149905
_cell_length_a     3.60610
_cell_length_b     7.98563
_cell_length_c     11.49379
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.04916
_cell_volume       322.43938
_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
  Pa1 Pa 0.88922 0.77843 0.84664 1.00000
  Pa2 Pa 0.12516 0.25032 0.70047 1.00000
  Pa3 Pa 0.11078 0.22157 0.34664 1.00000
  Pa4 Pa 0.87484 0.74968 0.20047 1.00000
  Ti1 Ti 0.82462 0.64923 0.51810 1.00000
  Ti2 Ti 0.17538 0.35077 0.01810 1.00000
  Mn1 Mn 0.56024 0.12048 0.92156 1.00000
  Mn2 Mn 0.43976 0.87952 0.42156 1.00000
  S1 S 0.33929 0.67859 0.02109 1.00000
  S2 S 0.69784 0.39568 0.86821 1.00000
  S3 S 0.49820 0.99641 0.74929 1.00000
  S4 S 0.30748 0.61496 0.67521 1.00000
  S5 S 0.98361 0.96722 0.52341 1.00000
  S6 S 0.66071 0.32141 0.52109 1.00000
  S7 S 0.30216 0.60432 0.36821 1.00000
  S8 S 0.50180 0.00359 0.24929 1.00000
  S9 S 0.69252 0.38504 0.17521 1.00000
  S10 S 0.01639 0.03278 0.02341 1.00000
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