Mn4Cr(GaCo2)5
HEAMP-ID: mp-1222191 · 空间群: R-3m (#166)
基础信息
化学式
Mn4Cr(GaCo2)5
MP-ID
mp-1222191
元素数
4
位点数
20
密度
8.5909
g/cm³
体积
233.82
ų
晶胞参数 a
16.6748
Å
晶胞参数 b
16.6748
Å
晶胞参数 c
16.6748
Å
α 角
13.93
°
β 角
13.93
°
γ 角
13.93
°
晶体系统
Trigonal
Bravais 格子
aP
点群
-3m
堆积分数
-
能量属性
形成能/原子
-0.20406
eV/atom
能量/原子
-6.84285
eV/atom
凸包距离
0.0070
eV/atom
未修正能量
-6.8429
eV/atom
体积/原子
11.69
ų
c/a 比
1.0000
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)
19.2082
磁有序
FM
磁性位点数
15
磁化强度/体积 (μB/ų)
8.22e-2
弹性数据不可用
引用与参考
CIF 晶体结构 3D 渲染
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen data_Mn4Cr(GaCo2)5 _symmetry_space_group_name_H-M R-3m _cell_length_a 4.04387251 _cell_length_b 4.04387251 _cell_length_c 49.53148268 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 166 _chemical_formula_structural Mn4Cr(GaCo2)5 _chemical_formula_sum 'Mn12 Cr3 Ga15 Co30' _cell_volume 701.46639726 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x-y, z' 4 'y, -x+y, -z' 5 '-x+y, -x, z' 6 'x-y, x, -z' 7 'y, x, -z' 8 '-y, -x, z' 9 'x-y, -y, -z' 10 '-x+y, y, z' 11 '-x, -x+y, -z' 12 'x, x-y, z' 13 'x+2/3, y+1/3, z+1/3' 14 '-x+2/3, -y+1/3, -z+1/3' 15 '-y+2/3, x-y+1/3, z+1/3' 16 'y+2/3, -x+y+1/3, -z+1/3' 17 '-x+y+2/3, -x+1/3, z+1/3' 18 'x-y+2/3, x+1/3, -z+1/3' 19 'y+2/3, x+1/3, -z+1/3' 20 '-y+2/3, -x+1/3, z+1/3' 21 'x-y+2/3, -y+1/3, -z+1/3' 22 '-x+y+2/3, y+1/3, z+1/3' 23 '-x+2/3, -x+y+1/3, -z+1/3' 24 'x+2/3, x-y+1/3, z+1/3' 25 'x+1/3, y+2/3, z+2/3' 26 '-x+1/3, -y+2/3, -z+2/3' 27 '-y+1/3, x-y+2/3, z+2/3' 28 'y+1/3, -x+y+2/3, -z+2/3' 29 '-x+y+1/3, -x+2/3, z+2/3' 30 'x-y+1/3, x+2/3, -z+2/3' 31 'y+1/3, x+2/3, -z+2/3' 32 '-y+1/3, -x+2/3, z+2/3' 33 'x-y+1/3, -y+2/3, -z+2/3' 34 '-x+y+1/3, y+2/3, z+2/3' 35 '-x+1/3, -x+y+2/3, -z+2/3' 36 'x+1/3, x-y+2/3, z+2/3' 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 Mn Mn0 6 0.00000000 0.00000000 0.19995200 1 Mn Mn1 6 0.00000000 0.00000000 0.40026400 1 Cr Cr2 3 0.00000000 0.00000000 0.00000000 1 Ga Ga3 6 0.00000000 0.00000000 0.10012600 1 Ga Ga4 6 0.00000000 0.00000000 0.30007600 1 Ga Ga5 3 -0.00000000 -0.00000000 0.50000000 1 Co Co6 6 0.00000000 0.00000000 0.04963400 1 Co Co7 6 0.00000000 0.00000000 0.15003700 1 Co Co8 6 0.00000000 0.00000000 0.24999900 1 Co Co9 6 0.00000000 0.00000000 0.34995900 1 Co Co10 6 0.00000000 0.00000000 0.44999000 1