Nd6Ti4Al43
HEA 稳定MP-ID: mp-1210322 · 空间群: P6_3/mcm (#193)
基础信息
化学式
Nd6Ti4Al43
MP-ID
mp-1210322
元素数
3
位点数
106
密度
3.8477
g/cm³
体积
1,913.68
ų
晶胞参数 a
11.0793
Å
晶胞参数 b
11.0793
Å
晶胞参数 c
18.0016
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
-0.35591
eV/atom
能量/原子
-10.12457
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-10.1246
eV/atom
体积/原子
18.05
ų
c/a 比
1.6248
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
No
总磁矩 (μB)
0.0000
磁有序
NM
磁性位点数
0
磁化强度/体积 (μB/ų)
0.00e+0
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
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原始 CIF 数据
# generated using pymatgen data_Nd6Ti4Al43 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.07934009 _cell_length_b 11.07933671 _cell_length_c 18.00162822 _cell_angle_alpha 90.00008508 _cell_angle_beta 89.99977609 _cell_angle_gamma 120.00013794 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd6Ti4Al43 _chemical_formula_sum 'Nd12 Ti8 Al86' _cell_volume 1913.68067373 _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 Nd Nd0 1 0.52949222 -0.00000488 0.59613029 1 Nd Nd1 1 0.47050219 -0.00000127 0.40386277 1 Nd Nd2 1 0.00000282 0.52949730 0.59612909 1 Nd Nd3 1 0.47050173 -0.00000166 0.09614220 1 Nd Nd4 1 0.00000020 0.52949809 0.90386458 1 Nd Nd5 1 0.00000110 0.47050348 0.40386395 1 Nd Nd6 1 0.52949545 -0.00000137 0.90386421 1 Nd Nd7 1 -0.00000022 0.47050236 0.09614132 1 Nd Nd8 1 0.47050679 0.47050973 0.59612773 1 Nd Nd9 1 0.52950121 0.52950164 0.40386187 1 Nd Nd10 1 0.52949874 0.52950082 0.09614179 1 Nd Nd11 1 0.47050663 0.47050693 0.90386386 1 Ti Ti12 1 0.00000848 -0.00000804 0.49997917 1 Ti Ti13 1 0.00001373 -0.00000615 0.00002861 1 Ti Ti14 1 0.72836487 -0.00003291 0.74999556 1 Ti Ti15 1 0.27158345 -0.00003437 0.25000396 1 Ti Ti16 1 0.00003626 0.72840364 0.74999848 1 Ti Ti17 1 0.00003967 0.27163723 0.25000003 1 Ti Ti18 1 0.27160987 0.27161726 0.74999647 1 Ti Ti19 1 0.72838751 0.72838944 0.25000102 1 Al Al20 1 0.15384155 0.59930789 0.74999322 1 Al Al21 1 0.84614720 0.40068609 0.25000624 1 Al Al22 1 0.40068243 0.55454129 0.74999523 1 Al Al23 1 0.59930610 0.15383994 0.74999274 1 Al Al24 1 0.59932352 0.44547326 0.25000440 1 Al Al25 1 0.40068201 0.84614294 0.25000496 1 Al Al26 1 0.44546356 0.84615241 0.74999454 1 Al Al27 1 0.55454172 0.40069594 0.74999048 1 Al Al28 1 0.55453940 0.15386237 0.25000484 1 Al Al29 1 0.44545886 0.59931795 0.25000474 1 Al Al30 1 0.84615458 0.44546875 0.74999009 1 Al Al31 1 0.15384390 0.55453307 0.25000532 1 Al Al32 1 0.15457540 -0.00000054 0.11714234 1 Al Al33 1 0.84541639 0.00000660 0.88285238 1 Al Al34 1 -0.00000386 0.15458329 0.11714848 1 Al Al35 1 0.84540419 -0.00000056 0.61714118 1 Al Al36 1 -0.00000244 0.15459754 0.38285575 1 Al Al37 1 -0.00000243 0.84541403 0.88285325 1 Al Al38 1 0.15459387 0.00000019 0.38285738 1 Al Al39 1 -0.00000003 0.84540569 0.61714438 1 Al Al40 1 0.84541781 0.84541558 0.11714926 1 Al Al41 1 0.15457823 0.15457662 0.88285463 1 Al Al42 1 0.15460062 0.15459929 0.61714289 1 Al Al43 1 0.84540062 0.84539920 0.38285600 1 Al Al44 1 0.24742868 0.49486112 0.49999984 1 Al Al45 1 0.75256851 0.50513999 0.49999832 1 Al Al46 1 0.50513342 0.75256618 0.49999351 1 Al Al47 1 0.75256706 0.50513211 0.00000367 1 Al Al48 1 0.49487046 0.24743352 0.00000523 1 Al Al49 1 0.49485949 0.24742905 0.50000052 1 Al Al50 1 0.24743342 0.49487119 0.00000575 1 Al Al51 1 0.50512932 0.75256403 0.00000516 1 Al Al52 1 0.24743053 0.75256954 0.49999775 1 Al Al53 1 0.75256859 0.24743082 0.49999773 1 Al Al54 1 0.75256727 0.24743636 0.00000433 1 Al Al55 1 0.24743286 0.75256473 0.00000428 1 Al Al56 1 0.14572716 -0.00000992 0.74999052 1 Al Al57 1 0.85426586 -0.00000298 0.25001061 1 Al Al58 1 0.00000095 0.14573479 0.74998963 1 Al Al59 1 0.00000034 0.85426689 0.25001158 1 Al Al60 1 0.85426668 0.85426548 0.74999122 1 Al Al61 1 0.14572965 0.14573502 0.25001112 1 Al Al62 1 0.33333333 0.66666818 0.62609921 1 Al Al63 1 0.66666877 0.33333657 0.37389583 1 Al Al64 1 0.66666966 0.33333551 0.12611884 1 Al Al65 1 0.66667047 0.33333581 0.87388430 1 Al Al66 1 0.33333124 0.66666810 0.87388613 1 Al Al67 1 0.33333269 0.66666603 0.12611971 1 Al Al68 1 0.33333392 0.66666512 0.37389291 1 Al Al69 1 0.66667000 0.33333329 0.62609615 1 Al Al70 1 0.24924266 -0.00000460 0.52971086 1 Al Al71 1 0.75075273 -0.00000122 0.47028265 1 Al Al72 1 -0.00000159 0.24924708 0.52970887 1 Al Al73 1 0.75075419 -0.00000164 0.02971910 1 Al Al74 1 -0.00000125 0.24924611 0.97028759 1 Al Al75 1 0.99999720 0.75075295 0.47028661 1 Al Al76 1 0.24924373 -0.00000241 0.97028851 1 Al Al77 1 0.99999748 0.75075459 0.02971701 1 Al Al78 1 0.75075429 0.75075487 0.52970909 1 Al Al79 1 0.24924375 0.24924663 0.47028264 1 Al Al80 1 0.24924334 0.24924423 0.02971844 1 Al Al81 1 0.75075536 0.75075622 0.97028922 1 Al Al82 1 0.15832323 0.39182349 0.66537341 1 Al Al83 1 0.84168613 0.60818240 0.33461882 1 Al Al84 1 0.60817867 0.76649851 0.66537973 1 Al Al85 1 0.84167783 0.60817368 0.16538693 1 Al Al86 1 0.39182784 0.15832458 0.83461603 1 Al Al87 1 0.39182446 0.23350590 0.33462385 1 Al Al88 1 0.15832666 0.39182943 0.83461631 1 Al Al89 1 0.60816956 0.84167223 0.16538773 1 Al Al90 1 0.23349151 0.84166690 0.66538204 1 Al Al91 1 0.39183144 0.23350894 0.16538828 1 Al Al92 1 0.76650278 0.60817324 0.83461534 1 Al Al93 1 0.76649675 0.15831975 0.33462123 1 Al Al94 1 0.60817174 0.76650145 0.83461333 1 Al Al95 1 0.23350081 0.39182994 0.16538789 1 Al Al96 1 0.60817434 0.84167179 0.33462032 1 Al Al97 1 0.39181881 0.15831734 0.66537274 1 Al Al98 1 0.76649764 0.15832295 0.16539027 1 Al Al99 1 0.23349576 0.39182398 0.33462008 1 Al Al100 1 0.23349733 0.84166939 0.83461381 1 Al Al101 1 0.76650583 0.60818164 0.66537215 1 Al Al102 1 0.84167359 0.23350525 0.83461272 1 Al Al103 1 0.15832794 0.76650006 0.16538852 1 Al Al104 1 0.15832625 0.76650452 0.33462452 1 Al Al105 1 0.84168504 0.23350721 0.66537884 1