Ce2MgS4
传统材料 TRAMP-ID: mp-1232246 · 空间群: Fd-3m (#227)
基础信息
化学式
Ce2MgS4
MP-ID
mp-1232246
元素数
3
位点数
112
密度
3.8016
g/cm³
体积
3,024.77
ų
晶胞参数 a
16.2328
Å
晶胞参数 b
16.2333
Å
晶胞参数 c
16.2333
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°
空间群
Fd-3m
点群
m-3m
晶体系统
Cubic
Bravais 格子
cF
稳定性
No
堆积分数
0.7405
能量属性
形成能/原子
-2.01367
eV/atom
能量/原子
-6.30709
eV/atom
凸包距离
0.1229
eV/atom
未修正能量
-6.0197
eV/atom
体积/原子
27.01
ų
c/a 比
1.0000
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
30.0586
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.009940
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
S · 0.571
元素家族
N/A
溶质分数
0.429
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.480
家族
S-rich Multi-Component
基质元素
S · 0.571
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1232246
参考引用
The crystal structure and related material properties of Ce2MgS4 were obtained from the Materials Project database (MP-ID: mp-1232246, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
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_Ce2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.23279411
_cell_length_b 16.23330448
_cell_length_c 16.23330448
_cell_angle_alpha 59.99791998
_cell_angle_beta 60.00104001
_cell_angle_gamma 60.00104001
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2MgS4
_chemical_formula_sum 'Ce32 Mg16 S64'
_cell_volume 3024.76856101
_cell_formula_units_Z 16
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 0.31250000 0.06250000 0.31250000 1.0
Ce Ce1 1 0.31250000 0.06250000 0.81250000 1.0
Ce Ce2 1 0.31250000 0.56250000 0.31250000 1.0
Ce Ce3 1 0.31250000 0.56250000 0.81250000 1.0
Ce Ce4 1 0.81250000 0.06250000 0.31250000 1.0
Ce Ce5 1 0.81250000 0.06250000 0.81250000 1.0
Ce Ce6 1 0.81250000 0.56250000 0.31250000 1.0
Ce Ce7 1 0.81250000 0.56250000 0.81250000 1.0
Ce Ce8 1 0.31250000 0.31250000 0.06250000 1.0
Ce Ce9 1 0.31250000 0.31250000 0.56250000 1.0
Ce Ce10 1 0.31250000 0.81250000 0.06250000 1.0
Ce Ce11 1 0.31250000 0.81250000 0.56250000 1.0
Ce Ce12 1 0.81250000 0.31250000 0.06250000 1.0
Ce Ce13 1 0.81250000 0.31250000 0.56250000 1.0
Ce Ce14 1 0.81250000 0.81250000 0.06250000 1.0
Ce Ce15 1 0.81250000 0.81250000 0.56250000 1.0
Ce Ce16 1 0.06250000 0.31250000 0.31250000 1.0
Ce Ce17 1 0.06250000 0.31250000 0.81250000 1.0
Ce Ce18 1 0.06250000 0.81250000 0.31250000 1.0
Ce Ce19 1 0.06250000 0.81250000 0.81250000 1.0
Ce Ce20 1 0.56250000 0.31250000 0.31250000 1.0
Ce Ce21 1 0.56250000 0.31250000 0.81250000 1.0
Ce Ce22 1 0.56250000 0.81250000 0.31250000 1.0
Ce Ce23 1 0.56250000 0.81250000 0.81250000 1.0
Ce Ce24 1 0.31250000 0.31250000 0.31250000 1.0
Ce Ce25 1 0.31250000 0.31250000 0.81250000 1.0
Ce Ce26 1 0.31250000 0.81250000 0.31250000 1.0
Ce Ce27 1 0.31250000 0.81250000 0.81250000 1.0
Ce Ce28 1 0.81250000 0.31250000 0.31250000 1.0
Ce Ce29 1 0.81250000 0.31250000 0.81250000 1.0
Ce Ce30 1 0.81250000 0.81250000 0.31250000 1.0
Ce Ce31 1 0.81250000 0.81250000 0.81250000 1.0
Mg Mg32 1 0.00000000 -0.00000000 -0.00000000 1.0
Mg Mg33 1 0.00000000 -0.00000000 0.50000000 1.0
Mg Mg34 1 0.00000000 0.50000000 -0.00000000 1.0
Mg Mg35 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg36 1 0.50000000 -0.00000000 -0.00000000 1.0
Mg Mg37 1 0.50000000 -0.00000000 0.50000000 1.0
Mg Mg38 1 0.50000000 0.50000000 -0.00000000 1.0
Mg Mg39 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg40 1 0.12500000 0.12500000 0.12500000 1.0
Mg Mg41 1 0.12500000 0.12500000 0.62500000 1.0
Mg Mg42 1 0.12500000 0.62500000 0.12500000 1.0
Mg Mg43 1 0.12500000 0.62500000 0.62500000 1.0
Mg Mg44 1 0.62500000 0.12500000 0.12500000 1.0
Mg Mg45 1 0.62500000 0.12500000 0.62500000 1.0
Mg Mg46 1 0.62500000 0.62500000 0.12500000 1.0
Mg Mg47 1 0.62500000 0.62500000 0.62500000 1.0
S S48 1 0.18838772 0.18840863 0.18840863 1.0
S S49 1 0.18838772 0.18840863 0.68840863 1.0
S S50 1 0.18838772 0.68840863 0.18840863 1.0
S S51 1 0.18838772 0.68840863 0.68840863 1.0
S S52 1 0.68838772 0.18840863 0.18840863 1.0
S S53 1 0.68838772 0.18840863 0.68840863 1.0
S S54 1 0.68838772 0.68840863 0.18840863 1.0
S S55 1 0.68838772 0.68840863 0.68840863 1.0
S S56 1 0.43479602 0.18840863 0.18840863 1.0
S S57 1 0.43479602 0.18840863 0.68840863 1.0
S S58 1 0.43479602 0.68840863 0.18840863 1.0
S S59 1 0.43479602 0.68840863 0.68840863 1.0
S S60 1 0.93479602 0.18840863 0.18840863 1.0
S S61 1 0.93479602 0.18840863 0.68840863 1.0
S S62 1 0.93479602 0.68840863 0.18840863 1.0
S S63 1 0.93479602 0.68840863 0.68840863 1.0
S S64 1 0.18840863 0.43479602 0.18838772 1.0
S S65 1 0.18840863 0.43479602 0.68838772 1.0
S S66 1 0.18840863 0.93479602 0.18838772 1.0
S S67 1 0.18840863 0.93479602 0.68838772 1.0
S S68 1 0.68840863 0.43479602 0.18838772 1.0
S S69 1 0.68840863 0.43479602 0.68838772 1.0
S S70 1 0.68840863 0.93479602 0.18838772 1.0
S S71 1 0.68840863 0.93479602 0.68838772 1.0
S S72 1 0.18840863 0.18838772 0.43479602 1.0
S S73 1 0.18840863 0.18838772 0.93479602 1.0
S S74 1 0.18840863 0.68838772 0.43479602 1.0
S S75 1 0.18840863 0.68838772 0.93479602 1.0
S S76 1 0.68840863 0.18838772 0.43479602 1.0
S S77 1 0.68840863 0.18838772 0.93479602 1.0
S S78 1 0.68840863 0.68838772 0.43479602 1.0
S S79 1 0.68840863 0.68838772 0.93479602 1.0
S S80 1 0.43659137 0.43661228 0.19020398 1.0
S S81 1 0.43659137 0.43661228 0.69020398 1.0
S S82 1 0.43659137 0.93661228 0.19020398 1.0
S S83 1 0.43659137 0.93661228 0.69020398 1.0
S S84 1 0.93659137 0.43661228 0.19020398 1.0
S S85 1 0.93659137 0.43661228 0.69020398 1.0
S S86 1 0.93659137 0.93661228 0.19020398 1.0
S S87 1 0.93659137 0.93661228 0.69020398 1.0
S S88 1 0.43659137 0.19020398 0.43661228 1.0
S S89 1 0.43659137 0.19020398 0.93661228 1.0
S S90 1 0.43659137 0.69020398 0.43661228 1.0
S S91 1 0.43659137 0.69020398 0.93661228 1.0
S S92 1 0.93659137 0.19020398 0.43661228 1.0
S S93 1 0.93659137 0.19020398 0.93661228 1.0
S S94 1 0.93659137 0.69020398 0.43661228 1.0
S S95 1 0.93659137 0.69020398 0.93661228 1.0
S S96 1 0.19020398 0.43659137 0.43659137 1.0
S S97 1 0.19020398 0.43659137 0.93659137 1.0
S S98 1 0.19020398 0.93659137 0.43659137 1.0
S S99 1 0.19020398 0.93659137 0.93659137 1.0
S S100 1 0.69020398 0.43659137 0.43659137 1.0
S S101 1 0.69020398 0.43659137 0.93659137 1.0
S S102 1 0.69020398 0.93659137 0.43659137 1.0
S S103 1 0.69020398 0.93659137 0.93659137 1.0
S S104 1 0.43661228 0.43659137 0.43659137 1.0
S S105 1 0.43661228 0.43659137 0.93659137 1.0
S S106 1 0.43661228 0.93659137 0.43659137 1.0
S S107 1 0.43661228 0.93659137 0.93659137 1.0
S S108 1 0.93661228 0.43659137 0.43659137 1.0
S S109 1 0.93661228 0.43659137 0.93659137 1.0
S S110 1 0.93661228 0.93659137 0.43659137 1.0
S S111 1 0.93661228 0.93659137 0.93659137 1.0