Er6Al43Cr4
HEA 稳定MP-ID: mp-1201665 · 空间群: P6_3/mcm (#193)
基础信息
化学式
Er6Al43Cr4
MP-ID
mp-1201665
元素数
3
位点数
106
密度
4.4405
g/cm³
体积
1,773.86
ų
晶胞参数 a
10.8211
Å
晶胞参数 b
10.8211
Å
晶胞参数 c
17.4925
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
晶体系统
Hexagonal
Bravais 格子
hP
点群
6/mmm
堆积分数
0.7405
能量属性
形成能/原子
-0.26469
eV/atom
能量/原子
-4.54918
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-10.7177
eV/atom
体积/原子
16.73
ų
c/a 比
1.6165
电子属性
金属性
金属
带隙 (eV)
0
直接带隙
No
CBM
N/A
磁性属性
磁性
Yes
总磁矩 (μB)
12.9879
磁有序
FiM
磁性位点数
20
磁化强度/体积 (μB/ų)
7.32e-3
弹性数据不可用
引用与参考
CIF 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
# generated using pymatgen data_Er6Al43Cr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.82104966 _cell_length_b 10.82105149 _cell_length_c 17.49246457 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00001018 _cell_angle_gamma 120.00000665 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er6Al43Cr4 _chemical_formula_sum 'Er12 Al86 Cr8' _cell_volume 1773.86456971 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.46839016 0.46839064 0.90435964 1 Er Er1 1 0.53160928 0.00000012 0.90436029 1 Er Er2 1 0.99999998 0.53160867 0.90436022 1 Er Er3 1 0.53160041 0.53159999 0.09564716 1 Er Er4 1 0.46839913 0.99999959 0.09564676 1 Er Er5 1 0.99999994 0.46840197 0.09564635 1 Er Er6 1 0.53160087 0.53160046 0.40435324 1 Er Er7 1 0.46839959 0.99999958 0.40435284 1 Er Er8 1 0.00000006 0.46840203 0.40435365 1 Er Er9 1 0.46839072 0.46839084 0.59563971 1 Er Er10 1 0.53160984 0.00000048 0.59564036 1 Er Er11 1 0.00000002 0.53160869 0.59563978 1 Al Al12 1 0.84261715 0.23357976 0.83492796 1 Al Al13 1 0.76642080 0.60903712 0.83492792 1 Al Al14 1 0.39096270 0.15738299 0.83492807 1 Al Al15 1 0.23357942 0.84261641 0.83492814 1 Al Al16 1 0.60903736 0.76642068 0.83492795 1 Al Al17 1 0.15738263 0.39096264 0.83492781 1 Al Al18 1 0.15737907 0.76641105 0.16506988 1 Al Al19 1 0.23358865 0.39096853 0.16506992 1 Al Al20 1 0.60903159 0.84262037 0.16506984 1 Al Al21 1 0.76641091 0.15737948 0.16506974 1 Al Al22 1 0.39096830 0.23358827 0.16506991 1 Al Al23 1 0.84262114 0.60903209 0.16507003 1 Al Al24 1 0.15737886 0.76641095 0.33492997 1 Al Al25 1 0.23358909 0.39096856 0.33493026 1 Al Al26 1 0.60903170 0.84261997 0.33493009 1 Al Al27 1 0.76641135 0.15737989 0.33493008 1 Al Al28 1 0.39096841 0.23358878 0.33493016 1 Al Al29 1 0.84262093 0.60903197 0.33493012 1 Al Al30 1 0.84261737 0.23358001 0.66507219 1 Al Al31 1 0.76642058 0.60903700 0.66507186 1 Al Al32 1 0.39096264 0.15738331 0.66507205 1 Al Al33 1 0.23357920 0.84261632 0.66507208 1 Al Al34 1 0.60903730 0.76642030 0.66507193 1 Al Al35 1 0.15738285 0.39096261 0.66507204 1 Al Al36 1 0.84599096 0.84599047 0.38300502 1 Al Al37 1 0.15400873 0.99999972 0.38300496 1 Al Al38 1 0.00000023 0.15400918 0.38300499 1 Al Al39 1 0.15401415 0.15401440 0.61699306 1 Al Al40 1 0.84598619 0.00000014 0.61699300 1 Al Al41 1 0.99999988 0.84598539 0.61699289 1 Al Al42 1 0.15401381 0.15401395 0.88300700 1 Al Al43 1 0.84598585 0.00000024 0.88300694 1 Al Al44 1 0.00000012 0.84598550 0.88300711 1 Al Al45 1 0.84599127 0.84599098 0.11699504 1 Al Al46 1 0.15400904 0.99999952 0.11699498 1 Al Al47 1 0.99999977 0.15400895 0.11699501 1 Al Al48 1 0.75011573 0.75011554 0.97001614 1 Al Al49 1 0.24988469 0.99999965 0.97001632 1 Al Al50 1 0.99999980 0.24988478 0.97001610 1 Al Al51 1 0.24987765 0.24987744 0.02998981 1 Al Al52 1 0.75012210 0.00000011 0.02998988 1 Al Al53 1 0.00000022 0.75012231 0.02998999 1 Al Al54 1 0.24987790 0.24987801 0.47001012 1 Al Al55 1 0.75012235 0.99999979 0.47001019 1 Al Al56 1 0.99999978 0.75012209 0.47001001 1 Al Al57 1 0.75011531 0.75011496 0.52998368 1 Al Al58 1 0.24988427 0.99999982 0.52998386 1 Al Al59 1 0.00000020 0.24988499 0.52998390 1 Al Al60 1 0.85171323 0.45039284 0.75000004 1 Al Al61 1 0.54960669 0.40131963 0.74999984 1 Al Al62 1 0.59868061 0.14828730 0.75000015 1 Al Al63 1 0.45039331 0.85171294 0.75000016 1 Al Al64 1 0.40131939 0.54960669 0.74999985 1 Al Al65 1 0.14828677 0.59867961 0.74999996 1 Al Al66 1 0.14827695 0.54960259 0.25000000 1 Al Al67 1 0.45039815 0.59867515 0.25000017 1 Al Al68 1 0.40132448 0.85172264 0.24999986 1 Al Al69 1 0.54960185 0.14827700 0.24999983 1 Al Al70 1 0.59867552 0.45039817 0.25000014 1 Al Al71 1 0.85172305 0.40132564 0.25000000 1 Al Al72 1 0.75293023 0.24706115 -0.00000565 1 Al Al73 1 0.75293952 0.50586903 -0.00000567 1 Al Al74 1 0.49413123 0.24706945 -0.00000572 1 Al Al75 1 0.24706096 0.75293011 -0.00000561 1 Al Al76 1 0.50586868 0.75293917 -0.00000573 1 Al Al77 1 0.24706941 0.49413117 -0.00000559 1 Al Al78 1 0.24706048 0.75292951 0.50000567 1 Al Al79 1 0.24706977 0.49413092 0.50000565 1 Al Al80 1 0.50586877 0.75293822 0.50000572 1 Al Al81 1 0.75293059 0.24706176 0.50000559 1 Al Al82 1 0.49413132 0.24707048 0.50000573 1 Al Al83 1 0.75293904 0.50586915 0.50000561 1 Al Al84 1 0.66666738 0.33333299 0.87340893 1 Al Al85 1 0.33333297 0.66666730 0.87340897 1 Al Al86 1 0.33333280 0.66666729 0.12658727 1 Al Al87 1 0.66666691 0.33333273 0.12658730 1 Al Al88 1 0.33333309 0.66666682 0.37341270 1 Al Al89 1 0.66666720 0.33333348 0.37341273 1 Al Al90 1 0.66666703 0.33333332 0.62659103 1 Al Al91 1 0.33333262 0.66666660 0.62659107 1 Al Al92 1 0.85551208 0.85551178 0.74999999 1 Al Al93 1 0.14448792 0.99999970 0.75000001 1 Al Al94 1 -0.00000000 0.14448794 0.75000000 1 Al Al95 1 0.14449222 0.14449270 0.25000008 1 Al Al96 1 0.85550778 0.00000048 0.24999992 1 Al Al97 1 0.00000000 0.85550690 0.25000000 1 Cr Cr98 1 0.27056548 0.27056692 0.75000052 1 Cr Cr99 1 0.72943452 0.00000144 0.74999948 1 Cr Cr100 1 -0.00000000 0.72943344 0.75000000 1 Cr Cr101 1 0.72942700 0.72942682 0.25000051 1 Cr Cr102 1 0.27057300 0.99999982 0.24999949 1 Cr Cr103 1 0.00000000 0.27057050 0.25000000 1 Cr Cr104 1 0.00000031 0.00000048 -0.00001015 1 Cr Cr105 1 0.99999969 0.00000017 0.50001015 1