MgAlSi4O15

HEA

MP-ID: mp-1223619 · 空间群: Pmna (#53)

Materials Project API

基础信息

化学式

MgAlSi4O15

MP-ID

mp-1223619

元素数

位点数

密度

2.1328

g/cm³

体积

1,256.97

Å³

晶胞参数 a

5.3658

晶胞参数 b

12.8465

晶胞参数 c

18.2349

α 角

90.00

β 角

90.00

γ 角

90.00

晶体系统

Orthorhombic

Bravais 格子

点群

mmm

堆积分数

能量属性

形成能/原子

-2.04803

eV/atom

能量/原子

-6.87169

eV/atom

凸包距离

0.5386

eV/atom

未修正能量

-6.7567

eV/atom

体积/原子

14.96

Å³

c/a 比

3.3984

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)

35.9978

磁有序

FiM

磁性位点数

磁化强度/体积 (μB/Å³)

2.86e-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-1223619

关联任务 ID (2 个)

mp-1335884 mp-1223619

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_MgAlSi4O15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36580177
_cell_length_b   12.84649751
_cell_length_c   18.23494156
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAlSi4O15
_chemical_formula_sum   'Mg4 Al4 Si16 O60'
_cell_volume   1256.96659841
_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
  Mg  Mg0  1  0.50000000  0.50000000  0.59626650  1
  Mg  Mg1  1  0.50000000  0.00000000  0.90373350  1
  Mg  Mg2  1  0.50000000  0.50000000  0.40373350  1
  Mg  Mg3  1  0.50000000  0.00000000  0.09626650  1
  Al  Al4  1  0.00000000  0.50000000  0.65689003  1
  Al  Al5  1  0.00000000  0.00000000  0.84310997  1
  Al  Al6  1  0.00000000  0.50000000  0.34310997  1
  Al  Al7  1  0.00000000  0.00000000  0.15689003  1
  Si  Si8  1  0.81030937  0.28480785  0.58630507  1
  Si  Si9  1  0.18969063  0.71519215  0.58630507  1
  Si  Si10  1  0.81030937  0.21519215  0.91369493  1
  Si  Si11  1  0.18969063  0.78480785  0.91369493  1
  Si  Si12  1  0.18969063  0.71519215  0.41369493  1
  Si  Si13  1  0.81030937  0.28480785  0.41369493  1
  Si  Si14  1  0.18969063  0.78480785  0.08630507  1
  Si  Si15  1  0.81030937  0.21519215  0.08630507  1
  Si  Si16  1  0.30098052  0.28383901  0.66537439  1
  Si  Si17  1  0.69901948  0.71616099  0.66537439  1
  Si  Si18  1  0.30098052  0.21616099  0.83462561  1
  Si  Si19  1  0.69901948  0.78383901  0.83462561  1
  Si  Si20  1  0.69901948  0.71616099  0.33462561  1
  Si  Si21  1  0.30098052  0.28383901  0.33462561  1
  Si  Si22  1  0.69901948  0.78383901  0.16537439  1
  Si  Si23  1  0.30098052  0.21616099  0.16537439  1
  O  O24  1  0.81795146  0.41198777  0.59660571  1
  O  O25  1  0.18204854  0.58801223  0.59660571  1
  O  O26  1  0.81795146  0.08801223  0.90339429  1
  O  O27  1  0.18204854  0.91198777  0.90339429  1
  O  O28  1  0.18204854  0.58801223  0.40339429  1
  O  O29  1  0.81795146  0.41198777  0.40339429  1
  O  O30  1  0.18204854  0.91198777  0.09660571  1
  O  O31  1  0.81795146  0.08801223  0.09660571  1
  O  O32  1  0.86265044  0.44239795  0.74804968  1
  O  O33  1  0.13734956  0.55760205  0.74804968  1
  O  O34  1  0.86265044  0.05760205  0.75195032  1
  O  O35  1  0.13734956  0.94239795  0.75195032  1
  O  O36  1  0.13734956  0.55760205  0.25195032  1
  O  O37  1  0.86265044  0.44239795  0.25195032  1
  O  O38  1  0.13734956  0.94239795  0.24804968  1
  O  O39  1  0.86265044  0.05760205  0.24804968  1
  O  O40  1  0.82839768  0.25133613  0.50000000  1
  O  O41  1  0.17160232  0.74866387  0.50000000  1
  O  O42  1  0.82839768  0.24866387  -0.00000000  1
  O  O43  1  0.17160232  0.75133613  -0.00000000  1
  O  O44  1  0.04649671  0.23306602  0.63022229  1
  O  O45  1  0.95350329  0.76693398  0.63022229  1
  O  O46  1  0.04649671  0.26693398  0.86977771  1
  O  O47  1  0.95350329  0.73306602  0.86977771  1
  O  O48  1  0.95350329  0.76693398  0.36977771  1
  O  O49  1  0.04649671  0.23306602  0.36977771  1
  O  O50  1  0.95350329  0.73306602  0.13022229  1
  O  O51  1  0.04649671  0.26693398  0.13022229  1
  O  O52  1  0.33262616  0.25000000  0.75000000  1
  O  O53  1  0.66737384  0.75000000  0.75000000  1
  O  O54  1  0.66737384  0.75000000  0.25000000  1
  O  O55  1  0.33262616  0.25000000  0.25000000  1
  O  O56  1  0.50000000  0.50000000  0.96640404  1
  O  O57  1  0.50000000  0.00000000  0.53359596  1
  O  O58  1  0.50000000  0.50000000  0.03359596  1
  O  O59  1  0.50000000  0.00000000  0.46640404  1
  O  O60  1  0.27736703  0.41120330  0.66047267  1
  O  O61  1  0.72263297  0.58879670  0.66047267  1
  O  O62  1  0.27736703  0.08879670  0.83952733  1
  O  O63  1  0.72263297  0.91120330  0.83952733  1
  O  O64  1  0.72263297  0.58879670  0.33952733  1
  O  O65  1  0.27736703  0.41120330  0.33952733  1
  O  O66  1  0.72263297  0.91120330  0.16047267  1
  O  O67  1  0.27736703  0.08879670  0.16047267  1
  O  O68  1  0.39570298  0.42586812  0.50000000  1
  O  O69  1  0.60429702  0.57413188  0.50000000  1
  O  O70  1  0.39570298  0.07413188  0.00000000  1
  O  O71  1  0.60429702  0.92586812  0.00000000  1
  O  O72  1  0.54424236  0.24302676  0.61918544  1
  O  O73  1  0.45575764  0.75697324  0.61918544  1
  O  O74  1  0.54424236  0.25697324  0.88081456  1
  O  O75  1  0.45575764  0.74302676  0.88081456  1
  O  O76  1  0.45575764  0.75697324  0.38081456  1
  O  O77  1  0.54424236  0.24302676  0.38081456  1
  O  O78  1  0.45575764  0.74302676  0.11918544  1
  O  O79  1  0.54424236  0.25697324  0.11918544  1
  O  O80  1  0.00000000  0.50000000  0.96648153  1
  O  O81  1  0.00000000  0.00000000  0.53351847  1
  O  O82  1  0.00000000  0.50000000  0.03351847  1
  O  O83  1  0.00000000  0.00000000  0.46648153  1