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Pr2TmMnS5

Alexandria ALEX

Alex-ID: agm005159686 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pr2TmMnS5
Alex-ID
agm005159686
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
392.22
ų
晶胞参数 a
3.9336
Å
晶胞参数 b
8.5226
Å
晶胞参数 c
12.0240
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.34
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2TmMnS5
Pr
4.00 · 22.2%
Tm
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
0.0612
eV/atom
形成能
-2.0961
eV/atom
校正后总能量
-125.4214
eV
原始总能量
-118.7868
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0108
eV
费米能级态密度
5.3964
总磁矩
8.7720
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

PrTmS3 Pr2S3 Mn MnS

计算时间

2023-01-19 13:53:11.079236

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: agm005159686).

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 agm005159686
data_agm005159686
_cell_length_a     3.93361
_cell_length_b     8.52260
_cell_length_c     12.02400
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.34272
_cell_volume       392.21880
_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
  Pr1 Pr 0.87665 0.75330 0.83915 1.00000
  Pr2 Pr 0.11800 0.23599 0.69126 1.00000
  Pr3 Pr 0.12335 0.24670 0.33915 1.00000
  Pr4 Pr 0.88200 0.76401 0.19126 1.00000
  Tm1 Tm 0.81291 0.62582 0.52307 1.00000
  Tm2 Tm 0.18709 0.37418 0.02307 1.00000
  Mn1 Mn 0.55158 0.10315 0.93008 1.00000
  Mn2 Mn 0.44842 0.89685 0.43008 1.00000
  S1 S 0.34799 0.69598 0.01492 1.00000
  S2 S 0.68942 0.37883 0.86334 1.00000
  S3 S 0.49377 0.98755 0.75702 1.00000
  S4 S 0.29987 0.59974 0.67846 1.00000
  S5 S 0.97700 0.95400 0.52667 1.00000
  S6 S 0.65201 0.30402 0.51492 1.00000
  S7 S 0.31058 0.62117 0.36334 1.00000
  S8 S 0.50623 0.01245 0.25702 1.00000
  S9 S 0.70013 0.40026 0.17846 1.00000
  S10 S 0.02300 0.04600 0.02667 1.00000
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