CeMg(NO4)6

HEA

MP-ID: mp-1202143 · 空间群: Pa-3 (#205)

Materials Project API

基础信息

化学式

CeMg(NO4)6

MP-ID

mp-1202143

元素数

位点数

128

密度

2.1475

g/cm³

体积

1,956.15

Å³

晶胞参数 a

12.5065

晶胞参数 b

12.5065

晶胞参数 c

12.5065

α 角

90.00

β 角

90.00

γ 角

90.00

晶体系统

Cubic

Bravais 格子

点群

m-3

堆积分数

0.5236

能量属性

形成能/原子

-0.67892

eV/atom

能量/原子

-6.18980

eV/atom

凸包距离

0.3513

eV/atom

未修正能量

-5.6746

eV/atom

体积/原子

15.28

Å³

c/a 比

1.0000

电子属性

金属性

金属

带隙 (eV)

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩 (μB)

48.0000

磁有序

磁性位点数

磁化强度/体积 (μB/Å³)

2.45e-2

弹性数据不可用

引用与参考

Materials Project 官方页面

https://next-gen.materialsproject.org/materials/mp-1202143

关联任务 ID (1 个)

mp-1202143

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_CeMg(NO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.50644915
_cell_length_b   12.50644915
_cell_length_c   12.50644915
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg(NO4)6
_chemical_formula_sum   'Ce4 Mg4 N24 O96'
_cell_volume   1956.14959901
_cell_formula_units_Z   4
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
  Ce  Ce0  1  0.50000000  0.50000000  -0.00000000  1
  Ce  Ce1  1  0.50000000  0.00000000  0.50000000  1
  Ce  Ce2  1  0.00000000  0.50000000  0.50000000  1
  Ce  Ce3  1  0.00000000  0.00000000  -0.00000000  1
  Mg  Mg4  1  0.00000000  0.00000000  0.50000000  1
  Mg  Mg5  1  0.00000000  0.50000000  -0.00000000  1
  Mg  Mg6  1  0.50000000  0.00000000  -0.00000000  1
  Mg  Mg7  1  0.50000000  0.50000000  0.50000000  1
  N  N8  1  0.33156345  0.42683383  0.15615161  1
  N  N9  1  0.66843655  0.92683383  0.34384839  1
  N  N10  1  0.16843655  0.57316617  0.65615161  1
  N  N11  1  0.83156345  0.07316617  0.84384839  1
  N  N12  1  0.15615161  0.33156345  0.42683383  1
  N  N13  1  0.34384839  0.66843655  0.92683383  1
  N  N14  1  0.65615161  0.16843655  0.57316617  1
  N  N15  1  0.84384839  0.83156345  0.07316617  1
  N  N16  1  0.42683383  0.15615161  0.33156345  1
  N  N17  1  0.92683383  0.34384839  0.66843655  1
  N  N18  1  0.57316617  0.65615161  0.16843655  1
  N  N19  1  0.07316617  0.84384839  0.83156345  1
  N  N20  1  0.66843655  0.57316617  0.84384839  1
  N  N21  1  0.33156345  0.07316617  0.65615161  1
  N  N22  1  0.83156345  0.42683383  0.34384839  1
  N  N23  1  0.16843655  0.92683383  0.15615161  1
  N  N24  1  0.84384839  0.66843655  0.57316617  1
  N  N25  1  0.65615161  0.33156345  0.07316617  1
  N  N26  1  0.34384839  0.83156345  0.42683383  1
  N  N27  1  0.15615161  0.16843655  0.92683383  1
  N  N28  1  0.57316617  0.84384839  0.66843655  1
  N  N29  1  0.07316617  0.65615161  0.33156345  1
  N  N30  1  0.42683383  0.34384839  0.83156345  1
  N  N31  1  0.92683383  0.15615161  0.16843655  1
  O  O32  1  0.34327509  0.38793653  0.06224633  1
  O  O33  1  0.65672491  0.88793653  0.43775367  1
  O  O34  1  0.15672491  0.61206347  0.56224633  1
  O  O35  1  0.84327509  0.11206347  0.93775367  1
  O  O36  1  0.06224633  0.34327509  0.38793653  1
  O  O37  1  0.43775367  0.65672491  0.88793653  1
  O  O38  1  0.56224633  0.15672491  0.61206347  1
  O  O39  1  0.93775367  0.84327509  0.11206347  1
  O  O40  1  0.38793653  0.06224633  0.34327509  1
  O  O41  1  0.88793653  0.43775367  0.65672491  1
  O  O42  1  0.61206347  0.56224633  0.15672491  1
  O  O43  1  0.11206347  0.93775367  0.84327509  1
  O  O44  1  0.65672491  0.61206347  0.93775367  1
  O  O45  1  0.34327509  0.11206347  0.56224633  1
  O  O46  1  0.84327509  0.38793653  0.43775367  1
  O  O47  1  0.15672491  0.88793653  0.06224633  1
  O  O48  1  0.93775367  0.65672491  0.61206347  1
  O  O49  1  0.56224633  0.34327509  0.11206347  1
  O  O50  1  0.43775367  0.84327509  0.38793653  1
  O  O51  1  0.06224633  0.15672491  0.88793653  1
  O  O52  1  0.61206347  0.93775367  0.65672491  1
  O  O53  1  0.11206347  0.56224633  0.34327509  1
  O  O54  1  0.38793653  0.43775367  0.84327509  1
  O  O55  1  0.88793653  0.06224633  0.15672491  1
  O  O56  1  0.40509048  0.49331347  0.18435441  1
  O  O57  1  0.59490952  0.99331347  0.31564559  1
  O  O58  1  0.09490952  0.50668653  0.68435441  1
  O  O59  1  0.90509048  0.00668653  0.81564559  1
  O  O60  1  0.18435441  0.40509048  0.49331347  1
  O  O61  1  0.31564559  0.59490952  0.99331347  1
  O  O62  1  0.68435441  0.09490952  0.50668653  1
  O  O63  1  0.81564559  0.90509048  0.00668653  1
  O  O64  1  0.49331347  0.18435441  0.40509048  1
  O  O65  1  0.99331347  0.31564559  0.59490952  1
  O  O66  1  0.50668653  0.68435441  0.09490952  1
  O  O67  1  0.00668653  0.81564559  0.90509048  1
  O  O68  1  0.59490952  0.50668653  0.81564559  1
  O  O69  1  0.40509048  0.00668653  0.68435441  1
  O  O70  1  0.90509048  0.49331347  0.31564559  1
  O  O71  1  0.09490952  0.99331347  0.18435441  1
  O  O72  1  0.81564559  0.59490952  0.50668653  1
  O  O73  1  0.68435441  0.40509048  0.00668653  1
  O  O74  1  0.31564559  0.90509048  0.49331347  1
  O  O75  1  0.18435441  0.09490952  0.99331347  1
  O  O76  1  0.50668653  0.81564559  0.59490952  1
  O  O77  1  0.00668653  0.68435441  0.40509048  1
  O  O78  1  0.49331347  0.31564559  0.90509048  1
  O  O79  1  0.99331347  0.18435441  0.09490952  1
  O  O80  1  0.25644115  0.40364434  0.21402309  1
  O  O81  1  0.74355885  0.90364434  0.28597691  1
  O  O82  1  0.24355885  0.59635566  0.71402309  1
  O  O83  1  0.75644115  0.09635566  0.78597691  1
  O  O84  1  0.21402309  0.25644115  0.40364434  1
  O  O85  1  0.28597691  0.74355885  0.90364434  1
  O  O86  1  0.71402309  0.24355885  0.59635566  1
  O  O87  1  0.78597691  0.75644115  0.09635566  1
  O  O88  1  0.40364434  0.21402309  0.25644115  1
  O  O89  1  0.90364434  0.28597691  0.74355885  1
  O  O90  1  0.59635566  0.71402309  0.24355885  1
  O  O91  1  0.09635566  0.78597691  0.75644115  1
  O  O92  1  0.74355885  0.59635566  0.78597691  1
  O  O93  1  0.25644115  0.09635566  0.71402309  1
  O  O94  1  0.75644115  0.40364434  0.28597691  1
  O  O95  1  0.24355885  0.90364434  0.21402309  1
  O  O96  1  0.78597691  0.74355885  0.59635566  1
  O  O97  1  0.71402309  0.25644115  0.09635566  1
  O  O98  1  0.28597691  0.75644115  0.40364434  1
  O  O99  1  0.21402309  0.24355885  0.90364434  1
  O  O100  1  0.59635566  0.78597691  0.74355885  1
  O  O101  1  0.09635566  0.71402309  0.25644115  1
  O  O102  1  0.40364434  0.28597691  0.75644115  1
  O  O103  1  0.90364434  0.21402309  0.24355885  1
  O  O104  1  0.10904987  0.04219867  0.38938247  1
  O  O105  1  0.89095013  0.54219867  0.11061753  1
  O  O106  1  0.39095013  0.95780133  0.88938247  1
  O  O107  1  0.60904987  0.45780133  0.61061753  1
  O  O108  1  0.38938247  0.10904987  0.04219867  1
  O  O109  1  0.11061753  0.89095013  0.54219867  1
  O  O110  1  0.88938247  0.39095013  0.95780133  1
  O  O111  1  0.61061753  0.60904987  0.45780133  1
  O  O112  1  0.04219867  0.38938247  0.10904987  1
  O  O113  1  0.54219867  0.11061753  0.89095013  1
  O  O114  1  0.95780133  0.88938247  0.39095013  1
  O  O115  1  0.45780133  0.61061753  0.60904987  1
  O  O116  1  0.89095013  0.95780133  0.61061753  1
  O  O117  1  0.10904987  0.45780133  0.88938247  1
  O  O118  1  0.60904987  0.04219867  0.11061753  1
  O  O119  1  0.39095013  0.54219867  0.38938247  1
  O  O120  1  0.61061753  0.89095013  0.95780133  1
  O  O121  1  0.88938247  0.10904987  0.45780133  1
  O  O122  1  0.11061753  0.60904987  0.04219867  1
  O  O123  1  0.38938247  0.39095013  0.54219867  1
  O  O124  1  0.95780133  0.61061753  0.89095013  1
  O  O125  1  0.45780133  0.88938247  0.10904987  1
  O  O126  1  0.04219867  0.11061753  0.60904987  1
  O  O127  1  0.54219867  0.38938247  0.39095013  1