Ca4Er2(Sn5Pt3)3
HEA 稳定MP-ID: mp-1229301 · 空间群: Pm (#6)
基础信息
化学式
Ca4Er2(Sn5Pt3)3
MP-ID
mp-1229301
元素数
4
位点数
120
密度
9.9815
g/cm³
体积
2,682.57
ų
晶胞参数 a
4.4886
Å
晶胞参数 b
7.4556
Å
晶胞参数 c
80.1611
Å
α 角
90.05
°
β 角
90.00
°
γ 角
90.00
°
晶体系统
Monoclinic
Bravais 格子
oP
点群
m
堆积分数
-
能量属性
形成能/原子
-0.75111
eV/atom
能量/原子
-5.14917
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-5.1492
eV/atom
体积/原子
22.35
ų
c/a 比
17.8590
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)
0.0162
磁有序
NM
磁性位点数
0
磁化强度/体积 (μB/ų)
1.00e-5
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_Ca4Er2(Sn5Pt3)3 _symmetry_space_group_name_H-M Pm _cell_length_a 7.45559738 _cell_length_b 4.48854772 _cell_length_c 80.16105885 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.04715787 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 6 _chemical_formula_structural Ca4Er2(Sn5Pt3)3 _chemical_formula_sum 'Ca16 Er8 Sn60 Pt36' _cell_volume 2682.57326476 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '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 Ca Ca0 1 0.24839250 0.50000000 0.19223532 1 Ca Ca1 1 0.24882257 0.50000000 0.85893619 1 Ca Ca2 1 0.24882864 0.50000000 0.52559798 1 Ca Ca3 1 0.25091841 0.00000000 0.35895506 1 Ca Ca4 1 0.25102802 0.00000000 0.69230048 1 Ca Ca5 1 0.25103506 0.00000000 0.02563161 1 Ca Ca6 1 0.28250661 0.00000000 0.25769009 1 Ca Ca7 1 0.28256792 0.00000000 0.59104283 1 Ca Ca8 1 0.28259969 0.00000000 0.92437186 1 Ca Ca9 1 0.74841202 0.50000000 0.30776396 1 Ca Ca10 1 0.74874338 0.50000000 0.64107638 1 Ca Ca11 1 0.74875269 0.50000000 0.97440256 1 Ca Ca12 1 0.75089468 0.00000000 0.80771720 1 Ca Ca13 1 0.75089946 0.00000000 0.47438446 1 Ca Ca14 1 0.75090338 0.00000000 0.14104919 1 Ca Ca15 1 0.78251234 0.00000000 0.24230500 1 Er Er16 1 0.21794633 0.50000000 0.09121508 1 Er Er17 1 0.21796304 0.50000000 0.75787073 1 Er Er18 1 0.21801714 0.50000000 0.42454099 1 Er Er19 1 0.71796409 0.50000000 0.07543281 1 Er Er20 1 0.71800436 0.50000000 0.74209025 1 Er Er21 1 0.71804376 0.50000000 0.40877186 1 Er Er22 1 0.78144538 0.00000000 0.57543641 1 Er Er23 1 0.78146534 0.00000000 0.90876684 1 Sn Sn24 1 0.03631451 0.00000000 0.98547384 1 Sn Sn25 1 0.03632392 0.00000000 0.31876320 1 Sn Sn26 1 0.03632834 0.00000000 0.65214675 1 Sn Sn27 1 0.03738259 0.50000000 0.81880217 1 Sn Sn28 1 0.03743088 0.50000000 0.48546798 1 Sn Sn29 1 0.03761163 0.50000000 0.15212347 1 Sn Sn30 1 0.09351011 0.50000000 0.05114554 1 Sn Sn31 1 0.09355868 0.50000000 0.71781866 1 Sn Sn32 1 0.09360514 0.50000000 0.38447377 1 Sn Sn33 1 0.12121850 0.50000000 0.23384274 1 Sn Sn34 1 0.12326873 0.50000000 0.90060343 1 Sn Sn35 1 0.12331201 0.50000000 0.56726950 1 Sn Sn36 1 0.21572248 0.00000000 0.78971539 1 Sn Sn37 1 0.21584919 0.00000000 0.45637867 1 Sn Sn38 1 0.21595077 0.00000000 0.12304884 1 Sn Sn39 1 0.28357956 0.50000000 0.62296114 1 Sn Sn40 1 0.28368605 0.50000000 0.95629602 1 Sn Sn41 1 0.28509787 0.50000000 0.28967922 1 Sn Sn42 1 0.37739648 0.00000000 0.06715920 1 Sn Sn43 1 0.37740071 0.00000000 0.73383285 1 Sn Sn44 1 0.37752567 0.00000000 0.40049583 1 Sn Sn45 1 0.40528073 0.00000000 0.55105945 1 Sn Sn46 1 0.40530956 0.00000000 0.88440190 1 Sn Sn47 1 0.40578246 0.00000000 0.21777408 1 Sn Sn48 1 0.46118314 0.00000000 0.31885446 1 Sn Sn49 1 0.46162221 0.00000000 0.98548908 1 Sn Sn50 1 0.46163418 0.00000000 0.65214805 1 Sn Sn51 1 0.46376938 0.50000000 0.48557676 1 Sn Sn52 1 0.46377274 0.50000000 0.15225156 1 Sn Sn53 1 0.46381889 0.50000000 0.81890771 1 Sn Sn54 1 0.53596611 0.00000000 0.51450135 1 Sn Sn55 1 0.53597546 0.00000000 0.84783221 1 Sn Sn56 1 0.53638498 0.00000000 0.18124028 1 Sn Sn57 1 0.53752838 0.50000000 0.01454543 1 Sn Sn58 1 0.53753697 0.50000000 0.68121382 1 Sn Sn59 1 0.53764112 0.50000000 0.34787926 1 Sn Sn60 1 0.59363945 0.50000000 0.44885164 1 Sn Sn61 1 0.59372302 0.50000000 0.11552359 1 Sn Sn62 1 0.59380868 0.50000000 0.78217208 1 Sn Sn63 1 0.62102124 0.50000000 0.93288867 1 Sn Sn64 1 0.62108330 0.50000000 0.59955672 1 Sn Sn65 1 0.62129100 0.50000000 0.26615568 1 Sn Sn66 1 0.71573304 0.00000000 0.71027360 1 Sn Sn67 1 0.71588659 0.00000000 0.04361583 1 Sn Sn68 1 0.71598503 0.00000000 0.37694762 1 Sn Sn69 1 0.78517088 0.50000000 0.54360302 1 Sn Sn70 1 0.78520107 0.50000000 0.21032301 1 Sn Sn71 1 0.78524156 0.50000000 0.87693984 1 Sn Sn72 1 0.87747154 0.00000000 0.76616312 1 Sn Sn73 1 0.87749074 0.00000000 0.43283471 1 Sn Sn74 1 0.87751619 0.00000000 0.09949581 1 Sn Sn75 1 0.90574577 0.00000000 0.28222728 1 Sn Sn76 1 0.90610916 0.00000000 0.94883390 1 Sn Sn77 1 0.90616816 0.00000000 0.61551447 1 Sn Sn78 1 0.96115813 0.00000000 0.18113360 1 Sn Sn79 1 0.96235611 0.00000000 0.51447915 1 Sn Sn80 1 0.96240860 0.00000000 0.84781173 1 Sn Sn81 1 0.96377815 0.50000000 0.34774724 1 Sn Sn82 1 0.96379227 0.50000000 0.01443736 1 Sn Sn83 1 0.96382705 0.50000000 0.68110180 1 Pt Pt84 1 0.02969881 0.00000000 0.54820128 1 Pt Pt85 1 0.02974353 0.00000000 0.88153015 1 Pt Pt86 1 0.03662285 0.00000000 0.21432681 1 Pt Pt87 1 0.24293572 0.50000000 0.99087914 1 Pt Pt88 1 0.24295463 0.50000000 0.65754176 1 Pt Pt89 1 0.24317186 0.50000000 0.32426763 1 Pt Pt90 1 0.25806342 0.00000000 0.15733750 1 Pt Pt91 1 0.25824983 0.00000000 0.82406158 1 Pt Pt92 1 0.25835048 0.00000000 0.49072568 1 Pt Pt93 1 0.46961812 0.50000000 0.04834863 1 Pt Pt94 1 0.46969235 0.50000000 0.71502018 1 Pt Pt95 1 0.46980901 0.50000000 0.38169297 1 Pt Pt96 1 0.49471110 0.00000000 0.76589001 1 Pt Pt97 1 0.49477869 0.00000000 0.43255693 1 Pt Pt98 1 0.49484487 0.00000000 0.09920335 1 Pt Pt99 1 0.49959509 0.50000000 0.23361072 1 Pt Pt100 1 0.50840748 0.50000000 0.56710881 1 Pt Pt101 1 0.50841073 0.50000000 0.90043914 1 Pt Pt102 1 0.53640361 0.00000000 0.95227364 1 Pt Pt103 1 0.53652589 0.00000000 0.61893967 1 Pt Pt104 1 0.53673598 0.00000000 0.28567878 1 Pt Pt105 1 0.74266637 0.50000000 0.84248932 1 Pt Pt106 1 0.74269787 0.50000000 0.50915104 1 Pt Pt107 1 0.74318277 0.50000000 0.17572772 1 Pt Pt108 1 0.75815385 0.00000000 0.34266251 1 Pt Pt109 1 0.75843192 0.00000000 0.67595189 1 Pt Pt110 1 0.75848656 0.00000000 0.00928844 1 Pt Pt111 1 0.96986178 0.50000000 0.11830850 1 Pt Pt112 1 0.96987674 0.50000000 0.45165508 1 Pt Pt113 1 0.96996433 0.50000000 0.78499196 1 Pt Pt114 1 0.99490978 0.00000000 0.73413869 1 Pt Pt115 1 0.99491241 0.00000000 0.40081003 1 Pt Pt116 1 0.99492313 0.00000000 0.06745805 1 Pt Pt117 1 0.99670803 0.50000000 0.59930846 1 Pt Pt118 1 0.99677993 0.50000000 0.93264106 1 Pt Pt119 1 0.99956679 0.50000000 0.26639265 1