Mn5Cr20(GaTe10)4

Alexandria ALEX

Alex-ID: agm018423765 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式

Mn5Cr20(GaTe10)4

Alex-ID

agm018423765

元素数

位点数

空间群

I-4 (#82)

晶系

tetragonal

体积

1,897.22

Å³

晶胞参数 a

14.0742

晶胞参数 b

14.0742

晶胞参数 c

14.0742

α 角

99.60

β 角

99.60

γ 角

131.80

组成

元素组成（原子分数）

组成信息

化学式

Mn5Cr20(GaTe10)4

5.00 · 7.2%

20.00 · 29.0%

4.00 · 5.8%

40.00 · 58.0%

能量与稳定性

凸包上方能量

0.0154

eV/atom

形成能

-0.2116

eV/atom

校正后总能量

-390.6980

原始总能量

-390.6980

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

15.4904

总磁矩

85.2393

μB

其他信息

原型 ID

A4B5C20D40_0_spg82

分解产物

Cr2Te3 Mn2CrTe6 Mn GaTe

计算时间

2024-11-11 08:47:43.622077

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: agm018423765).

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 agm018423765
data_agm018423765
_cell_length_a     14.07424
_cell_length_b     14.07424
_cell_length_c     14.07424
_cell_angle_alpha  99.59920
_cell_angle_beta   99.59920
_cell_angle_gamma  131.79675
_cell_volume       1897.21631
_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
  Mn1 Mn 0.19915 0.39972 0.59993 1.00000
  Mn2 Mn 0.40079 0.80085 0.20058 1.00000
  Mn3 Mn 0.60028 0.20021 0.79942 1.00000
  Mn4 Mn 0.79979 0.59921 0.40007 1.00000
  Mn5 Mn 0.75000 0.25000 0.50000 1.00000
  Cr1 Cr 0.27959 0.93218 0.95471 1.00000
  Cr2 Cr 0.47424 0.32430 0.54974 1.00000
  Cr3 Cr 0.68007 0.73137 0.15299 1.00000
  Cr4 Cr 0.87887 0.12878 0.75401 1.00000
  Cr5 Cr 0.07604 0.52600 0.35038 1.00000
  Cr6 Cr 0.67570 0.22544 0.14994 1.00000
  Cr7 Cr 0.87122 0.62523 0.75009 1.00000
  Cr8 Cr 0.06782 0.02253 0.34741 1.00000
  Cr9 Cr 0.26863 0.42162 0.94870 1.00000
  Cr10 Cr 0.47400 0.82438 0.55004 1.00000
  Cr11 Cr 0.47292 0.31993 0.05130 1.00000
  Cr12 Cr 0.67511 0.72041 0.65259 1.00000
  Cr13 Cr 0.87514 0.12113 0.24991 1.00000
  Cr14 Cr 0.07550 0.52576 0.85006 1.00000
  Cr15 Cr 0.27434 0.92396 0.44996 1.00000
  Cr16 Cr 0.37477 0.12486 0.24599 1.00000
  Cr17 Cr 0.57838 0.52708 0.84701 1.00000
  Cr18 Cr 0.77456 0.92450 0.45026 1.00000
  Cr19 Cr 0.97747 0.32489 0.04529 1.00000
  Cr20 Cr 0.17562 0.72566 0.64962 1.00000
  Ga1 Ga 0.55104 0.84915 0.90040 1.00000
  Ga2 Ga 0.94875 0.65064 0.09960 1.00000
  Ga3 Ga 0.15085 0.05125 0.70189 1.00000
  Ga4 Ga 0.34936 0.44896 0.29811 1.00000
  Te1 Te 0.14076 0.89731 0.26384 1.00000
  Te2 Te 0.34251 0.29747 0.86541 1.00000
  Te3 Te 0.54109 0.69462 0.46501 1.00000
  Te4 Te 0.74397 0.09732 0.06379 1.00000
  Te5 Te 0.93922 0.49439 0.66252 1.00000
  Te6 Te 0.50561 0.16813 0.44483 1.00000
  Te7 Te 0.70253 0.56794 0.04504 1.00000
  Te8 Te 0.90268 0.96647 0.64665 1.00000
  Te9 Te 0.10269 0.36653 0.24345 1.00000
  Te10 Te 0.30538 0.77039 0.84647 1.00000
  Te11 Te 0.31982 0.25603 0.35335 1.00000
  Te12 Te 0.52290 0.65749 0.95496 1.00000
  Te13 Te 0.72329 0.06078 0.55517 1.00000
  Te14 Te 0.92392 0.45891 0.15353 1.00000
  Te15 Te 0.12308 0.85924 0.75655 1.00000
  Te16 Te 0.22961 0.07608 0.53499 1.00000
  Te17 Te 0.43206 0.47710 0.13459 1.00000
  Te18 Te 0.63347 0.87692 0.73616 1.00000
  Te19 Te 0.83187 0.27671 0.33748 1.00000
  Te20 Te 0.03353 0.68018 0.93621 1.00000
  Te21 Te 0.61179 0.35671 0.23822 1.00000
  Te22 Te 0.81068 0.75648 0.83811 1.00000
  Te23 Te 0.00937 0.15629 0.43873 1.00000
  Te24 Te 0.21200 0.55862 0.03765 1.00000
  Te25 Te 0.41110 0.95704 0.63761 1.00000
  Te26 Te 0.24352 0.08163 0.05421 1.00000
  Te27 Te 0.44138 0.47903 0.65338 1.00000
  Te28 Te 0.64329 0.88152 0.25508 1.00000
  Te29 Te 0.84371 0.28244 0.85308 1.00000
  Te30 Te 0.04296 0.68057 0.45406 1.00000
  Te31 Te 0.42936 0.99063 0.14692 1.00000
  Te32 Te 0.62643 0.38821 0.74492 1.00000
  Te33 Te 0.82565 0.78800 0.34662 1.00000
  Te34 Te 0.02743 0.18932 0.94579 1.00000
  Te35 Te 0.22651 0.58890 0.54594 1.00000
  Te36 Te 0.52097 0.17435 0.96235 1.00000
  Te37 Te 0.71756 0.57064 0.56127 1.00000
  Te38 Te 0.91837 0.97257 0.16189 1.00000
  Te39 Te 0.11848 0.37357 0.76178 1.00000
  Te40 Te 0.31943 0.77349 0.36239 1.00000

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