Zr3(Mn2Si3)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31310 · 空间群: P4_2/mbc (#135)

Materials Project API

基础信息

化学式

Zr3(Mn2Si3)2

MP-ID

mp-31310

元素数

位点数

104

密度

5.8827

g/cm³

体积

1,494.78

Å³

晶胞参数 a

17.1343

晶胞参数 b

17.1343

晶胞参数 c

5.0915

α 角

90.00

β 角

90.00

γ 角

90.00

空间群

P4_2/mbc

点群

4/mmm

晶体系统

Tetragonal

Bravais 格子

稳定性

堆积分数

能量属性

形成能/原子

-0.62776

eV/atom

能量/原子

-7.92338

eV/atom

凸包距离

0.0041

eV/atom

未修正能量

-7.9561

eV/atom

体积/原子

14.37

Å³

c/a 比

0.2972

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩

48.2812

μB

磁有序

磁性位点数

磁化强度/体积

0.032300

μB/Å³

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

Si · 0.462

元素家族

N/A

溶质分数

0.538

间隙分数

0.462

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.486

家族

Si-rich Multi-Component

基质元素

Si · 0.462

关联任务

关联的计算任务 ID（2 个）

aaacfkwo aaaczsyk

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-31310

参考引用

The crystal structure and related material properties of Zr3(Mn2Si3)2 were obtained from the Materials Project database (MP-ID: mp-31310, 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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_Zr3(Mn2Si3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.13424800
_cell_length_b   17.13424800
_cell_length_c   5.09150600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3(Mn2Si3)2
_chemical_formula_sum   'Zr24 Mn32 Si48'
_cell_volume   1494.77682871
_cell_formula_units_Z   8
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
  Zr  Zr0  1  0.10187700  0.20416800  0.00000000  1.0
  Zr  Zr1  1  0.20416800  0.89812300  0.50000000  1.0
  Zr  Zr2  1  0.79583200  0.10187700  0.50000000  1.0
  Zr  Zr3  1  0.89812300  0.79583200  0.00000000  1.0
  Zr  Zr4  1  0.39812300  0.70416800  0.00000000  1.0
  Zr  Zr5  1  0.60187700  0.29583200  0.00000000  1.0
  Zr  Zr6  1  0.70416800  0.60187700  0.50000000  1.0
  Zr  Zr7  1  0.29583200  0.39812300  0.50000000  1.0
  Zr  Zr8  1  0.29886800  0.28245500  0.00000000  1.0
  Zr  Zr9  1  0.28245500  0.70113200  0.50000000  1.0
  Zr  Zr10  1  0.71754500  0.29886800  0.50000000  1.0
  Zr  Zr11  1  0.70113200  0.71754500  0.00000000  1.0
  Zr  Zr12  1  0.20113200  0.78245500  0.00000000  1.0
  Zr  Zr13  1  0.79886800  0.21754500  0.00000000  1.0
  Zr  Zr14  1  0.78245500  0.79886800  0.50000000  1.0
  Zr  Zr15  1  0.21754500  0.20113200  0.50000000  1.0
  Zr  Zr16  1  0.20981800  0.47398800  0.00000000  1.0
  Zr  Zr17  1  0.47398800  0.79018200  0.50000000  1.0
  Zr  Zr18  1  0.52601200  0.20981800  0.50000000  1.0
  Zr  Zr19  1  0.79018200  0.52601200  0.00000000  1.0
  Zr  Zr20  1  0.29018200  0.97398800  0.00000000  1.0
  Zr  Zr21  1  0.70981800  0.02601200  0.00000000  1.0
  Zr  Zr22  1  0.97398800  0.70981800  0.50000000  1.0
  Zr  Zr23  1  0.02601200  0.29018200  0.50000000  1.0
  Mn  Mn24  1  0.15403100  0.05193100  0.25112800  1.0
  Mn  Mn25  1  0.05193100  0.84596900  0.75112800  1.0
  Mn  Mn26  1  0.94806900  0.15403100  0.75112800  1.0
  Mn  Mn27  1  0.84596900  0.94806900  0.25112800  1.0
  Mn  Mn28  1  0.34596900  0.55193100  0.74887200  1.0
  Mn  Mn29  1  0.65403100  0.44806900  0.74887200  1.0
  Mn  Mn30  1  0.55193100  0.65403100  0.24887200  1.0
  Mn  Mn31  1  0.44806900  0.34596900  0.24887200  1.0
  Mn  Mn32  1  0.84596900  0.94806900  0.74887200  1.0
  Mn  Mn33  1  0.94806900  0.15403100  0.24887200  1.0
  Mn  Mn34  1  0.05193100  0.84596900  0.24887200  1.0
  Mn  Mn35  1  0.15403100  0.05193100  0.74887200  1.0
  Mn  Mn36  1  0.65403100  0.44806900  0.25112800  1.0
  Mn  Mn37  1  0.34596900  0.55193100  0.25112800  1.0
  Mn  Mn38  1  0.44806900  0.34596900  0.75112800  1.0
  Mn  Mn39  1  0.55193100  0.65403100  0.75112800  1.0
  Mn  Mn40  1  0.04408300  0.38502700  0.00000000  1.0
  Mn  Mn41  1  0.38502700  0.95591700  0.50000000  1.0
  Mn  Mn42  1  0.61497300  0.04408300  0.50000000  1.0
  Mn  Mn43  1  0.95591700  0.61497300  0.00000000  1.0
  Mn  Mn44  1  0.45591700  0.88502700  0.00000000  1.0
  Mn  Mn45  1  0.54408300  0.11497300  0.00000000  1.0
  Mn  Mn46  1  0.88502700  0.54408300  0.50000000  1.0
  Mn  Mn47  1  0.11497300  0.45591700  0.50000000  1.0
  Mn  Mn48  1  0.12622500  0.62622500  0.25000000  1.0
  Mn  Mn49  1  0.62622500  0.87377500  0.75000000  1.0
  Mn  Mn50  1  0.37377500  0.12622500  0.75000000  1.0
  Mn  Mn51  1  0.87377500  0.37377500  0.25000000  1.0
  Mn  Mn52  1  0.87377500  0.37377500  0.75000000  1.0
  Mn  Mn53  1  0.37377500  0.12622500  0.25000000  1.0
  Mn  Mn54  1  0.62622500  0.87377500  0.25000000  1.0
  Mn  Mn55  1  0.12622500  0.62622500  0.75000000  1.0
  Si  Si56  1  0.43511100  0.02359900  0.00000000  1.0
  Si  Si57  1  0.02359900  0.56488900  0.50000000  1.0
  Si  Si58  1  0.97640100  0.43511100  0.50000000  1.0
  Si  Si59  1  0.56488900  0.97640100  0.00000000  1.0
  Si  Si60  1  0.06488900  0.52359900  0.00000000  1.0
  Si  Si61  1  0.93511100  0.47640100  0.00000000  1.0
  Si  Si62  1  0.52359900  0.93511100  0.50000000  1.0
  Si  Si63  1  0.47640100  0.06488900  0.50000000  1.0
  Si  Si64  1  0.03099800  0.06192400  0.00000000  1.0
  Si  Si65  1  0.06192400  0.96900200  0.50000000  1.0
  Si  Si66  1  0.93807600  0.03099800  0.50000000  1.0
  Si  Si67  1  0.96900200  0.93807600  0.00000000  1.0
  Si  Si68  1  0.46900200  0.56192400  0.00000000  1.0
  Si  Si69  1  0.53099800  0.43807600  0.00000000  1.0
  Si  Si70  1  0.56192400  0.53099800  0.50000000  1.0
  Si  Si71  1  0.43807600  0.46900200  0.50000000  1.0
  Si  Si72  1  0.24778100  0.13002100  0.00000000  1.0
  Si  Si73  1  0.13002100  0.75221900  0.50000000  1.0
  Si  Si74  1  0.86997900  0.24778100  0.50000000  1.0
  Si  Si75  1  0.75221900  0.86997900  0.00000000  1.0
  Si  Si76  1  0.25221900  0.63002100  0.00000000  1.0
  Si  Si77  1  0.74778100  0.36997900  0.00000000  1.0
  Si  Si78  1  0.63002100  0.74778100  0.50000000  1.0
  Si  Si79  1  0.36997900  0.25221900  0.50000000  1.0
  Si  Si80  1  0.45209500  0.22481900  0.00000000  1.0
  Si  Si81  1  0.22481900  0.54790500  0.50000000  1.0
  Si  Si82  1  0.77518100  0.45209500  0.50000000  1.0
  Si  Si83  1  0.54790500  0.77518100  0.00000000  1.0
  Si  Si84  1  0.04790500  0.72481900  0.00000000  1.0
  Si  Si85  1  0.95209500  0.27518100  0.00000000  1.0
  Si  Si86  1  0.72481900  0.95209500  0.50000000  1.0
  Si  Si87  1  0.27518100  0.04790500  0.50000000  1.0
  Si  Si88  1  0.36382400  0.43210700  0.00000000  1.0
  Si  Si89  1  0.43210700  0.63617600  0.50000000  1.0
  Si  Si90  1  0.56789300  0.36382400  0.50000000  1.0
  Si  Si91  1  0.63617600  0.56789300  0.00000000  1.0
  Si  Si92  1  0.13617600  0.93210700  0.00000000  1.0
  Si  Si93  1  0.86382400  0.06789300  0.00000000  1.0
  Si  Si94  1  0.93210700  0.86382400  0.50000000  1.0
  Si  Si95  1  0.06789300  0.13617600  0.50000000  1.0
  Si  Si96  1  0.66166600  0.16166600  0.25000000  1.0
  Si  Si97  1  0.16166600  0.33833400  0.75000000  1.0
  Si  Si98  1  0.83833400  0.66166600  0.75000000  1.0
  Si  Si99  1  0.33833400  0.83833400  0.25000000  1.0
  Si  Si100  1  0.33833400  0.83833400  0.75000000  1.0
  Si  Si101  1  0.83833400  0.66166600  0.25000000  1.0
  Si  Si102  1  0.16166600  0.33833400  0.25000000  1.0
  Si  Si103  1  0.66166600  0.16166600  0.75000000  1.0

获取直接链接