Dy(CrS2)3

Alexandria ALEX

Alex-ID: agm006232153 · 空间群: Pna2_1 (#33)

Alexandria Database API

基础信息

化学式

Dy(CrS2)3

Alex-ID

agm006232153

元素数

位点数

160

空间群

Pna2_1 (#33)

晶系

orthorhombic

体积

2,928.98

Å³

晶胞参数 a

10.6878

晶胞参数 b

12.6466

晶胞参数 c

21.6698

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Dy(CrS2)3

16.00 · 10.0%

48.00 · 30.0%

96.00 · 60.0%

能量与稳定性

凸包上方能量

0.0128

eV/atom

形成能

-1.4252

eV/atom

校正后总能量

-1,159.8468

原始总能量

-1,096.1547

电子结构

间接带隙

0.0000

直接带隙

0.0007

费米能级态密度

17.6693

总磁矩

143.3289

μB

其他信息

原型 ID

AB3C6_91_spg33

分解产物

Cr2S3 Dy2S3

计算时间

2024-10-21 00:20:22

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: agm006232153).

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 agm006232153
data_agm006232153
_cell_length_a     10.68780
_cell_length_b     12.64658
_cell_length_c     21.66977
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2928.97572
_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
  Dy1 Dy 0.08312 0.16460 0.49385 1.00000
  Dy2 Dy 0.08364 0.99949 0.74362 1.00000
  Dy3 Dy 0.08340 0.16236 0.99410 1.00000
  Dy4 Dy 0.24979 0.66314 0.50747 1.00000
  Dy5 Dy 0.25021 0.66314 0.00747 1.00000
  Dy6 Dy 0.41636 0.99949 0.24362 1.00000
  Dy7 Dy 0.41660 0.16236 0.49410 1.00000
  Dy8 Dy 0.41688 0.16460 0.99385 1.00000
  Dy9 Dy 0.58340 0.66236 0.50590 1.00000
  Dy10 Dy 0.58364 0.49949 0.75638 1.00000
  Dy11 Dy 0.58312 0.66460 0.00615 1.00000
  Dy12 Dy 0.75021 0.16314 0.49253 1.00000
  Dy13 Dy 0.74979 0.16314 0.99253 1.00000
  Dy14 Dy 0.91636 0.49949 0.25638 1.00000
  Dy15 Dy 0.91688 0.66460 0.50615 1.00000
  Dy16 Dy 0.91660 0.66236 0.00590 1.00000
  Cr1 Cr 0.08375 0.42741 0.41835 1.00000
  Cr2 Cr 0.08332 0.22385 0.65412 1.00000
  Cr3 Cr 0.08116 0.94746 0.39620 1.00000
  Cr4 Cr 0.08343 0.42738 0.91605 1.00000
  Cr5 Cr 0.08066 0.21277 0.15637 1.00000
  Cr6 Cr 0.08313 0.94336 0.90085 1.00000
  Cr7 Cr 0.08137 0.73888 0.17146 1.00000
  Cr8 Cr 0.25055 0.92800 0.58215 1.00000
  Cr9 Cr 0.24945 0.92800 0.08215 1.00000
  Cr10 Cr 0.25228 0.71243 0.34386 1.00000
  Cr11 Cr 0.24772 0.71243 0.84386 1.00000
  Cr12 Cr 0.24835 0.44750 0.60389 1.00000
  Cr13 Cr 0.25165 0.44750 0.10389 1.00000
  Cr14 Cr 0.25160 0.23897 0.32851 1.00000
  Cr15 Cr 0.24840 0.23897 0.82851 1.00000
  Cr16 Cr 0.41863 0.73888 0.67146 1.00000
  Cr17 Cr 0.41676 0.73613 0.17124 1.00000
  Cr18 Cr 0.41687 0.94336 0.40085 1.00000
  Cr19 Cr 0.41884 0.94746 0.89620 1.00000
  Cr20 Cr 0.41934 0.21277 0.65637 1.00000
  Cr21 Cr 0.41668 0.22385 0.15412 1.00000
  Cr22 Cr 0.41657 0.42738 0.41605 1.00000
  Cr23 Cr 0.41625 0.42741 0.91835 1.00000
  Cr24 Cr 0.58137 0.23888 0.32854 1.00000
  Cr25 Cr 0.58066 0.71277 0.34363 1.00000
  Cr26 Cr 0.58324 0.23613 0.82876 1.00000
  Cr27 Cr 0.58343 0.92738 0.58395 1.00000
  Cr28 Cr 0.58313 0.44336 0.59915 1.00000
  Cr29 Cr 0.58332 0.72385 0.84588 1.00000
  Cr30 Cr 0.58116 0.44746 0.10380 1.00000
  Cr31 Cr 0.58375 0.92741 0.08165 1.00000
  Cr32 Cr 0.74945 0.42800 0.41785 1.00000
  Cr33 Cr 0.75055 0.42800 0.91785 1.00000
  Cr34 Cr 0.74772 0.21243 0.65614 1.00000
  Cr35 Cr 0.75228 0.21243 0.15614 1.00000
  Cr36 Cr 0.75165 0.94750 0.39611 1.00000
  Cr37 Cr 0.74835 0.94750 0.89611 1.00000
  Cr38 Cr 0.75160 0.73897 0.17149 1.00000
  Cr39 Cr 0.74840 0.73897 0.67149 1.00000
  Cr40 Cr 0.91676 0.23613 0.32876 1.00000
  Cr41 Cr 0.91863 0.23888 0.82854 1.00000
  Cr42 Cr 0.91884 0.44746 0.60380 1.00000
  Cr43 Cr 0.91687 0.44336 0.09915 1.00000
  Cr44 Cr 0.91668 0.72385 0.34588 1.00000
  Cr45 Cr 0.91934 0.71277 0.84363 1.00000
  Cr46 Cr 0.91625 0.92741 0.58165 1.00000
  Cr47 Cr 0.91657 0.92738 0.08395 1.00000
  Cr48 Cr 0.08324 0.73613 0.67124 1.00000
  S1 S 0.08361 0.12490 0.36437 1.00000
  S2 S 0.08224 0.36347 0.31541 1.00000
  S3 S 0.08014 0.67261 0.27576 1.00000
  S4 S 0.08310 0.04456 0.60701 1.00000
  S5 S 0.08251 0.49470 0.52629 1.00000
  S6 S 0.08387 0.75966 0.42064 1.00000
  S7 S 0.08337 0.40546 0.67101 1.00000
  S8 S 0.08350 0.11857 0.85620 1.00000
  S9 S 0.08336 0.80068 0.56583 1.00000
  S10 S 0.08345 0.67108 0.77539 1.00000
  S11 S 0.08300 0.04640 0.10274 1.00000
  S12 S 0.08276 0.49542 0.02550 1.00000
  S13 S 0.07999 0.40097 0.16946 1.00000
  S14 S 0.08224 0.79998 0.06615 1.00000
  S15 S 0.24905 0.86320 0.68480 1.00000
  S16 S 0.25095 0.86320 0.18480 1.00000
  S17 S 0.24981 0.54619 0.39812 1.00000
  S18 S 0.25019 0.54619 0.89812 1.00000
  S19 S 0.25317 0.90092 0.33068 1.00000
  S20 S 0.24683 0.90092 0.83068 1.00000
  S21 S 0.25035 0.62433 0.63657 1.00000
  S22 S 0.24965 0.62433 0.13657 1.00000
  S23 S 0.24706 0.17268 0.72424 1.00000
  S24 S 0.25294 0.17268 0.22424 1.00000
  S25 S 0.25089 0.29956 0.43368 1.00000
  S26 S 0.24911 0.29956 0.93368 1.00000
  S27 S 0.25064 0.25977 0.57925 1.00000
  S28 S 0.24936 0.25977 0.07925 1.00000
  S29 S 0.24964 0.99609 0.47501 1.00000
  S30 S 0.25036 0.99609 0.97501 1.00000
  S31 S 0.41724 0.49542 0.52550 1.00000
  S32 S 0.41749 0.49470 0.02629 1.00000
  S33 S 0.41659 0.75688 0.42010 1.00000
  S34 S 0.41613 0.75966 0.92064 1.00000
  S35 S 0.41776 0.79998 0.56615 1.00000
  S36 S 0.41664 0.80068 0.06583 1.00000
  S37 S 0.41655 0.67108 0.27539 1.00000
  S38 S 0.41986 0.67261 0.77576 1.00000
  S39 S 0.41650 0.11857 0.35620 1.00000
  S40 S 0.41639 0.12490 0.86437 1.00000
  S41 S 0.42001 0.40097 0.66946 1.00000
  S42 S 0.41663 0.40546 0.17101 1.00000
  S43 S 0.41700 0.04640 0.60274 1.00000
  S44 S 0.41690 0.04456 0.10701 1.00000
  S45 S 0.41650 0.36135 0.31455 1.00000
  S46 S 0.41776 0.36347 0.81541 1.00000
  S47 S 0.58300 0.54640 0.39726 1.00000
  S48 S 0.58310 0.54456 0.89299 1.00000
  S49 S 0.58361 0.62490 0.13563 1.00000
  S50 S 0.58350 0.61857 0.64380 1.00000
  S51 S 0.57999 0.90097 0.33054 1.00000
  S52 S 0.58341 0.25688 0.57990 1.00000
  S53 S 0.58224 0.29998 0.43385 1.00000
  S54 S 0.58337 0.90546 0.82899 1.00000
  S55 S 0.58276 0.99542 0.47450 1.00000
  S56 S 0.58345 0.17108 0.72461 1.00000
  S57 S 0.58336 0.30068 0.93417 1.00000
  S58 S 0.58387 0.25966 0.07936 1.00000
  S59 S 0.58014 0.17261 0.22424 1.00000
  S60 S 0.58251 0.99470 0.97371 1.00000
  S61 S 0.58224 0.86347 0.18459 1.00000
  S62 S 0.58350 0.86135 0.68545 1.00000
  S63 S 0.75095 0.36320 0.31520 1.00000
  S64 S 0.74905 0.36320 0.81520 1.00000
  S65 S 0.75019 0.04619 0.60188 1.00000
  S66 S 0.74981 0.04619 0.10188 1.00000
  S67 S 0.74683 0.40092 0.66932 1.00000
  S68 S 0.75317 0.40092 0.16932 1.00000
  S69 S 0.74965 0.12433 0.36343 1.00000
  S70 S 0.75035 0.12433 0.86343 1.00000
  S71 S 0.75294 0.67268 0.27576 1.00000
  S72 S 0.74706 0.67268 0.77576 1.00000
  S73 S 0.74911 0.79956 0.56632 1.00000
  S74 S 0.75089 0.79956 0.06632 1.00000
  S75 S 0.74936 0.75977 0.42075 1.00000
  S76 S 0.75064 0.75977 0.92075 1.00000
  S77 S 0.75036 0.49609 0.52499 1.00000
  S78 S 0.74964 0.49609 0.02499 1.00000
  S79 S 0.91749 0.99470 0.47371 1.00000
  S80 S 0.91724 0.99542 0.97450 1.00000
  S81 S 0.91613 0.25966 0.57936 1.00000
  S82 S 0.91659 0.25688 0.07990 1.00000
  S83 S 0.91664 0.30068 0.43417 1.00000
  S84 S 0.91776 0.29998 0.93385 1.00000
  S85 S 0.91986 0.17261 0.72424 1.00000
  S86 S 0.91655 0.17108 0.22461 1.00000
  S87 S 0.91639 0.62490 0.63563 1.00000
  S88 S 0.91650 0.61857 0.14380 1.00000
  S89 S 0.91663 0.90546 0.32899 1.00000
  S90 S 0.92001 0.90097 0.83054 1.00000
  S91 S 0.91690 0.54456 0.39298 1.00000
  S92 S 0.91700 0.54640 0.89726 1.00000
  S93 S 0.91776 0.86347 0.68459 1.00000
  S94 S 0.91650 0.86135 0.18545 1.00000
  S95 S 0.08350 0.36135 0.81455 1.00000
  S96 S 0.08341 0.75688 0.92010 1.00000

获取直接链接