Rb3As7
Alexandria ALEXAlex-ID: agm005248642 · 空间群: Pbca (#61)
基础信息
化学式
Rb3As7
Alex-ID
agm005248642
元素数
2
位点数
160
空间群
Pbca (#61)
晶系
orthorhombic
体积
5,885.14
ų
晶胞参数 a
13.6606
Å
晶胞参数 b
16.0900
Å
晶胞参数 c
26.7751
Å
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
Rb3As7
Rb
48.00 · 30.0%
As
112.00 · 70.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.3759
eV/atom
校正后总能量
-627.3268
eV
原始总能量
-627.3268
eV
电子结构
间接带隙
1.5164
eV
直接带隙
1.5164
eV
费米能级态密度
-0.0003
总磁矩
0.0000
μB
其他信息
原型 ID
A3B7_17_spg61
分解产物
Rb3As7
计算时间
2023-04-28 13:13:15.336427
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: agm005248642).
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
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005248642
data_agm005248642
_cell_length_a 13.66060
_cell_length_b 16.09001
_cell_length_c 26.77508
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 5885.14167
_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
Rb1 Rb 0.86279 0.75432 0.08344 1.00000
Rb2 Rb 0.64034 0.40362 0.62708 1.00000
Rb3 Rb 0.78233 0.16778 0.71925 1.00000
Rb4 Rb 0.38946 0.58526 0.57573 1.00000
Rb5 Rb 0.64034 0.90362 0.87292 1.00000
Rb6 Rb 0.14034 0.09638 0.62708 1.00000
Rb7 Rb 0.85966 0.40362 0.12708 1.00000
Rb8 Rb 0.63721 0.25432 0.91656 1.00000
Rb9 Rb 0.04537 0.64076 0.43862 1.00000
Rb10 Rb 0.36279 0.74568 0.08344 1.00000
Rb11 Rb 0.95463 0.85924 0.93862 1.00000
Rb12 Rb 0.14034 0.59638 0.87292 1.00000
Rb13 Rb 0.61054 0.41474 0.42427 1.00000
Rb14 Rb 0.94675 0.45904 0.31654 1.00000
Rb15 Rb 0.21767 0.83222 0.28075 1.00000
Rb16 Rb 0.94675 0.95904 0.18346 1.00000
Rb17 Rb 0.21767 0.33222 0.21925 1.00000
Rb18 Rb 0.35966 0.09638 0.12708 1.00000
Rb19 Rb 0.35966 0.59638 0.37292 1.00000
Rb20 Rb 0.38946 0.08526 0.92427 1.00000
Rb21 Rb 0.36279 0.24568 0.41656 1.00000
Rb22 Rb 0.54537 0.85924 0.43862 1.00000
Rb23 Rb 0.88946 0.41474 0.92427 1.00000
Rb24 Rb 0.78233 0.66778 0.78075 1.00000
Rb25 Rb 0.88946 0.91474 0.57573 1.00000
Rb26 Rb 0.61054 0.91474 0.07573 1.00000
Rb27 Rb 0.28233 0.83222 0.78075 1.00000
Rb28 Rb 0.45463 0.14076 0.56138 1.00000
Rb29 Rb 0.05325 0.04096 0.81654 1.00000
Rb30 Rb 0.63721 0.75432 0.58344 1.00000
Rb31 Rb 0.86279 0.25432 0.41656 1.00000
Rb32 Rb 0.71767 0.16778 0.21925 1.00000
Rb33 Rb 0.55325 0.45904 0.81654 1.00000
Rb34 Rb 0.55325 0.95904 0.68346 1.00000
Rb35 Rb 0.28233 0.33222 0.71925 1.00000
Rb36 Rb 0.13721 0.24568 0.91656 1.00000
Rb37 Rb 0.95463 0.35924 0.56138 1.00000
Rb38 Rb 0.05325 0.54096 0.68346 1.00000
Rb39 Rb 0.45463 0.64076 0.93862 1.00000
Rb40 Rb 0.13721 0.74568 0.58344 1.00000
Rb41 Rb 0.44675 0.04096 0.31654 1.00000
Rb42 Rb 0.04537 0.14076 0.06138 1.00000
Rb43 Rb 0.85966 0.90362 0.37292 1.00000
Rb44 Rb 0.54537 0.35924 0.06138 1.00000
Rb45 Rb 0.11054 0.08526 0.42427 1.00000
Rb46 Rb 0.71767 0.66778 0.28075 1.00000
Rb47 Rb 0.11054 0.58526 0.07573 1.00000
Rb48 Rb 0.44675 0.54096 0.18346 1.00000
As1 As 0.78677 0.22879 0.04428 1.00000
As2 As 0.06308 0.88551 0.69961 1.00000
As3 As 0.12913 0.35892 0.04651 1.00000
As4 As 0.27968 0.90429 0.40354 1.00000
As5 As 0.62913 0.14108 0.04651 1.00000
As6 As 0.87087 0.14108 0.54651 1.00000
As7 As 0.62162 0.37505 0.18890 1.00000
As8 As 0.77968 0.09571 0.09646 1.00000
As9 As 0.21323 0.27121 0.54428 1.00000
As10 As 0.69196 0.93652 0.23542 1.00000
As11 As 0.35693 0.50760 0.04664 1.00000
As12 As 0.22032 0.40429 0.59646 1.00000
As13 As 0.86811 0.69190 0.53138 1.00000
As14 As 0.13827 0.44227 0.97292 1.00000
As15 As 0.21049 0.68686 0.18364 1.00000
As16 As 0.30804 0.06348 0.76458 1.00000
As17 As 0.95150 0.25889 0.81222 1.00000
As18 As 0.01077 0.29827 0.72446 1.00000
As19 As 0.54850 0.75889 0.18778 1.00000
As20 As 0.81540 0.54643 0.53708 1.00000
As21 As 0.71049 0.31314 0.31636 1.00000
As22 As 0.63189 0.19190 0.46862 1.00000
As23 As 0.51077 0.20173 0.72446 1.00000
As24 As 0.12162 0.12495 0.18890 1.00000
As25 As 0.43692 0.38551 0.30039 1.00000
As26 As 0.71323 0.22879 0.54428 1.00000
As27 As 0.18460 0.95357 0.03708 1.00000
As28 As 0.19196 0.56348 0.23542 1.00000
As29 As 0.01077 0.79827 0.77554 1.00000
As30 As 0.80804 0.93652 0.73542 1.00000
As31 As 0.12913 0.85892 0.45349 1.00000
As32 As 0.77968 0.59571 0.40354 1.00000
As33 As 0.71323 0.72879 0.95572 1.00000
As34 As 0.64307 0.49240 0.95336 1.00000
As35 As 0.93692 0.11449 0.30039 1.00000
As36 As 0.85693 0.49240 0.45336 1.00000
As37 As 0.51077 0.70173 0.77554 1.00000
As38 As 0.95150 0.75889 0.68778 1.00000
As39 As 0.45150 0.24111 0.81222 1.00000
As40 As 0.87838 0.37505 0.68890 1.00000
As41 As 0.28951 0.18686 0.81636 1.00000
As42 As 0.86173 0.55773 0.02708 1.00000
As43 As 0.04850 0.74111 0.18778 1.00000
As44 As 0.98923 0.20173 0.22446 1.00000
As45 As 0.85693 0.99240 0.04664 1.00000
As46 As 0.68460 0.54643 0.03708 1.00000
As47 As 0.48923 0.29827 0.22446 1.00000
As48 As 0.22032 0.90429 0.90354 1.00000
As49 As 0.21049 0.18686 0.31636 1.00000
As50 As 0.78677 0.72879 0.45572 1.00000
As51 As 0.54850 0.25889 0.31222 1.00000
As52 As 0.63189 0.69190 0.03138 1.00000
As53 As 0.37838 0.12495 0.68890 1.00000
As54 As 0.04611 0.99966 0.30214 1.00000
As55 As 0.35693 0.00760 0.45336 1.00000
As56 As 0.06308 0.38551 0.80039 1.00000
As57 As 0.68460 0.04643 0.46292 1.00000
As58 As 0.04611 0.49966 0.19786 1.00000
As59 As 0.78951 0.81314 0.68364 1.00000
As60 As 0.45389 0.49966 0.69786 1.00000
As61 As 0.18460 0.45357 0.46292 1.00000
As62 As 0.21323 0.77121 0.95572 1.00000
As63 As 0.37087 0.35892 0.54651 1.00000
As64 As 0.98923 0.70173 0.27554 1.00000
As65 As 0.36173 0.44227 0.47292 1.00000
As66 As 0.56308 0.11449 0.80039 1.00000
As67 As 0.72032 0.09571 0.59646 1.00000
As68 As 0.28951 0.68686 0.68364 1.00000
As69 As 0.63827 0.05773 0.97292 1.00000
As70 As 0.62162 0.87505 0.31110 1.00000
As71 As 0.95389 0.00034 0.69786 1.00000
As72 As 0.28677 0.77121 0.45572 1.00000
As73 As 0.36811 0.30810 0.96862 1.00000
As74 As 0.14307 0.00760 0.95336 1.00000
As75 As 0.04850 0.24111 0.31222 1.00000
As76 As 0.36811 0.80810 0.53138 1.00000
As77 As 0.30804 0.56348 0.73542 1.00000
As78 As 0.69196 0.43652 0.26458 1.00000
As79 As 0.86173 0.05773 0.47292 1.00000
As80 As 0.19196 0.06348 0.26458 1.00000
As81 As 0.13189 0.30810 0.46862 1.00000
As82 As 0.63827 0.55773 0.52708 1.00000
As83 As 0.14307 0.50760 0.54664 1.00000
As84 As 0.48923 0.79827 0.27554 1.00000
As85 As 0.54611 0.00034 0.19786 1.00000
As86 As 0.86811 0.19190 0.96862 1.00000
As87 As 0.87838 0.87505 0.81110 1.00000
As88 As 0.72032 0.59571 0.90354 1.00000
As89 As 0.45389 0.99966 0.80214 1.00000
As90 As 0.64307 0.99240 0.54664 1.00000
As91 As 0.93692 0.61449 0.19961 1.00000
As92 As 0.62913 0.64108 0.45349 1.00000
As93 As 0.56308 0.61449 0.69961 1.00000
As94 As 0.78951 0.31314 0.81636 1.00000
As95 As 0.31540 0.45357 0.96292 1.00000
As96 As 0.13827 0.94227 0.52708 1.00000
As97 As 0.43692 0.88551 0.19961 1.00000
As98 As 0.80804 0.43652 0.76458 1.00000
As99 As 0.95389 0.50034 0.80214 1.00000
As100 As 0.13189 0.80810 0.03138 1.00000
As101 As 0.12162 0.62495 0.31110 1.00000
As102 As 0.31540 0.95357 0.53708 1.00000
As103 As 0.37087 0.85892 0.95349 1.00000
As104 As 0.71049 0.81314 0.18364 1.00000
As105 As 0.45150 0.74111 0.68778 1.00000
As106 As 0.27968 0.40429 0.09646 1.00000
As107 As 0.81540 0.04643 0.96292 1.00000
As108 As 0.54611 0.50034 0.30214 1.00000
As109 As 0.87087 0.64108 0.95349 1.00000
As110 As 0.36173 0.94227 0.02708 1.00000
As111 As 0.28677 0.27121 0.04428 1.00000
As112 As 0.37838 0.62495 0.81110 1.00000
