Th2(Mo3S4)5

Alexandria ALEX

Alex-ID: agm005283316 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Th2(Mo3S4)5

Alex-ID

agm005283316

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,380.72

Å³

晶胞参数 a

9.2934

晶胞参数 b

11.2083

晶胞参数 c

14.4714

α 角

105.16

β 角

107.49

γ 角

90.77

组成

元素组成（原子分数）

组成信息

化学式

Th2(Mo3S4)5

4.00 · 5.4%

30.00 · 40.5%

40.00 · 54.1%

能量与稳定性

凸包上方能量

0.0181

eV/atom

形成能

-1.2420

eV/atom

校正后总能量

-611.6295

原始总能量

-585.0911

电子结构

间接带隙

0.0000

直接带隙

0.0170

费米能级态密度

35.9838

总磁矩

0.0000

μB

其他信息

原型 ID

A2B15C20_2_spg2

分解产物

Th(Mo3S4)2 MoS2 Mo

计算时间

2024-10-08 22:14:36

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: agm005283316).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005283316
data_agm005283316
_cell_length_a     9.29337
_cell_length_b     11.20828
_cell_length_c     14.47135
_cell_angle_alpha  105.16072
_cell_angle_beta   107.48686
_cell_angle_gamma  90.77365
_cell_volume       1380.71554
_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
  Th1 Th 0.89850 0.60173 0.80535 1.00000
  Th2 Th 0.29977 0.19693 0.59808 1.00000
  Th3 Th 0.70023 0.80307 0.40192 1.00000
  Th4 Th 0.10150 0.39827 0.19465 1.00000
  Mo1 Mo 0.55332 0.38803 0.08222 1.00000
  Mo2 Mo 0.95230 0.98796 0.88153 1.00000
  Mo3 Mo 0.34879 0.58567 0.68157 1.00000
  Mo4 Mo 0.74940 0.18845 0.48153 1.00000
  Mo5 Mo 0.14717 0.78897 0.28331 1.00000
  Mo6 Mo 0.64695 0.43477 0.93423 1.00000
  Mo7 Mo 0.04928 0.03232 0.73763 1.00000
  Mo8 Mo 0.44481 0.63227 0.53524 1.00000
  Mo9 Mo 0.84355 0.23581 0.33516 1.00000
  Mo10 Mo 0.24649 0.83491 0.13814 1.00000
  Mo11 Mo 0.65376 0.62061 0.09912 1.00000
  Mo12 Mo 0.05988 0.21678 0.89881 1.00000
  Mo13 Mo 0.45931 0.81748 0.70069 1.00000
  Mo14 Mo 0.85704 0.42014 0.49947 1.00000
  Mo15 Mo 0.25473 0.02148 0.30128 1.00000
  Mo16 Mo 0.44668 0.61197 0.91778 1.00000
  Mo17 Mo 0.85283 0.21103 0.71669 1.00000
  Mo18 Mo 0.25060 0.81155 0.51847 1.00000
  Mo19 Mo 0.65121 0.41433 0.31843 1.00000
  Mo20 Mo 0.04770 0.01204 0.11847 1.00000
  Mo21 Mo 0.35305 0.56523 0.06577 1.00000
  Mo22 Mo 0.75351 0.16509 0.86186 1.00000
  Mo23 Mo 0.15645 0.76419 0.66484 1.00000
  Mo24 Mo 0.55519 0.36773 0.46476 1.00000
  Mo25 Mo 0.95072 0.96768 0.26237 1.00000
  Mo26 Mo 0.34624 0.37939 0.90088 1.00000
  Mo27 Mo 0.74527 0.97852 0.69872 1.00000
  Mo28 Mo 0.14296 0.57986 0.50053 1.00000
  Mo29 Mo 0.54069 0.18252 0.29931 1.00000
  Mo30 Mo 0.94012 0.78322 0.10119 1.00000
  S1 S 0.71908 0.02469 0.32473 1.00000
  S2 S 0.12056 0.62386 0.12807 1.00000
  S3 S 0.53387 0.23018 0.92789 1.00000
  S4 S 0.92506 0.82204 0.72704 1.00000
  S5 S 0.32129 0.42127 0.52490 1.00000
  S6 S 0.92520 0.44831 0.34647 1.00000
  S7 S 0.32379 0.04809 0.15498 1.00000
  S8 S 0.72089 0.65258 0.94706 1.00000
  S9 S 0.12787 0.24629 0.74753 1.00000
  S10 S 0.52463 0.84598 0.54615 1.00000
  S11 S 0.75337 0.37935 0.62599 1.00000
  S12 S 0.14670 0.97874 0.42688 1.00000
  S13 S 0.55159 0.58141 0.22671 1.00000
  S14 S 0.94880 0.17777 0.02404 1.00000
  S15 S 0.35447 0.77111 0.82223 1.00000
  S16 S 0.67871 0.57873 0.47510 1.00000
  S17 S 0.07494 0.17796 0.27296 1.00000
  S18 S 0.46613 0.76982 0.07211 1.00000
  S19 S 0.87944 0.37614 0.87193 1.00000
  S20 S 0.28092 0.97531 0.67527 1.00000
  S21 S 0.47537 0.15402 0.45385 1.00000
  S22 S 0.87213 0.75371 0.25247 1.00000
  S23 S 0.27911 0.34742 0.05294 1.00000
  S24 S 0.67621 0.95191 0.84502 1.00000
  S25 S 0.07480 0.55169 0.65353 1.00000
  S26 S 0.64553 0.22889 0.17777 1.00000
  S27 S 0.05120 0.82223 0.97596 1.00000
  S28 S 0.44841 0.41859 0.77329 1.00000
  S29 S 0.85330 0.02126 0.57312 1.00000
  S30 S 0.24663 0.62065 0.37401 1.00000
  S31 S 0.01002 0.24820 0.50293 1.00000
  S32 S 0.40880 0.84971 0.30647 1.00000
  S33 S 0.81233 0.45061 0.10198 1.00000
  S34 S 0.21508 0.04696 0.90514 1.00000
  S35 S 0.61013 0.64471 0.70269 1.00000
  S36 S 0.38987 0.35529 0.29731 1.00000
  S37 S 0.78492 0.95304 0.09486 1.00000
  S38 S 0.18767 0.54939 0.89802 1.00000
  S39 S 0.59120 0.15029 0.69353 1.00000
  S40 S 0.98998 0.75180 0.49707 1.00000

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