Cr7Ni20Mo3

HEA

MP-ID: mp-768654 · 空间群: P1 (#1)

Materials Project API

基础信息

化学式

Cr7Ni20Mo3

MP-ID

mp-768654

元素数

位点数

密度

8.7157

g/cm³

体积

1,043.49

Å³

晶胞参数 a

6.2327

晶胞参数 b

11.6431

晶胞参数 c

15.2745

α 角

70.30

β 角

89.50

γ 角

89.58

晶体系统

Triclinic

Bravais 格子

点群

堆积分数

能量属性

形成能/原子

0.00119

eV/atom

能量/原子

-14.11093

eV/atom

凸包距离

0.0222

eV/atom

未修正能量

-7.2170

eV/atom

体积/原子

11.59

Å³

c/a 比

2.4507

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)

0.2040

磁有序

磁性位点数

磁化强度/体积 (μB/Å³)

2.00e-4

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-768654

关联任务 ID (3 个)

mp-768654 mp-1336698 mp-1657709

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_Cr7Ni20Mo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.23265400
_cell_length_b   11.64311820
_cell_length_c   15.27450417
_cell_angle_alpha   70.29754491
_cell_angle_beta   89.50201629
_cell_angle_gamma   89.58041706
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr7Ni20Mo3
_chemical_formula_sum   'Cr21 Ni60 Mo9'
_cell_volume   1043.49023029
_cell_formula_units_Z   3
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
  Cr  Cr0  1  0.00571700  0.79768000  0.29725900  1
  Cr  Cr1  1  0.33153600  0.13354900  0.63429400  1
  Cr  Cr2  1  0.33245800  0.53434600  0.03194000  1
  Cr  Cr3  1  0.33386600  0.33372600  0.83384700  1
  Cr  Cr4  1  0.33432100  0.73347200  0.23312300  1
  Cr  Cr5  1  0.33551500  0.93154600  0.43336500  1
  Cr  Cr6  1  0.33609200  0.73107200  0.73371600  1
  Cr  Cr7  1  0.33842400  0.53224100  0.53247200  1
  Cr  Cr8  1  0.34080400  0.13191000  0.13054000  1
  Cr  Cr9  1  0.65870900  0.66679800  0.66992700  1
  Cr  Cr10  1  0.66009400  0.26887900  0.76916600  1
  Cr  Cr11  1  0.66494400  0.46774000  0.96575200  1
  Cr  Cr12  1  0.66530100  0.46795300  0.46677600  1
  Cr  Cr13  1  0.66727000  0.06649300  0.06540600  1
  Cr  Cr14  1  0.66889000  0.66726800  0.16577500  1
  Cr  Cr15  1  0.67285100  0.86403700  0.86631600  1
  Cr  Cr16  1  0.99204300  0.40366500  0.40088700  1
  Cr  Cr17  1  0.99651300  0.00021100  0.00113600  1
  Cr  Cr18  1  0.99949000  0.40044700  0.90047500  1
  Cr  Cr19  1  0.99955400  0.60125100  0.09912200  1
  Cr  Cr20  1  0.99983500  0.79885900  0.80181900  1
  Ni  Ni21  1  0.00041500  0.60025800  0.76948300  1
  Ni  Ni22  1  0.00182300  0.19889900  0.86868900  1
  Ni  Ni23  1  0.00183900  0.99811400  0.33151400  1
  Ni  Ni24  1  0.00238300  0.99686200  0.66992000  1
  Ni  Ni25  1  0.00302200  0.79969800  0.13227800  1
  Ni  Ni26  1  0.00319200  0.60013600  0.26621800  1
  Ni  Ni27  1  0.00356700  0.79770800  0.46555700  1
  Ni  Ni28  1  0.00378400  0.20348600  0.53196000  1
  Ni  Ni29  1  0.32973800  0.93303100  0.26516400  1
  Ni  Ni30  1  0.32981900  0.73135600  0.40070300  1
  Ni  Ni31  1  0.33145500  0.33326300  0.99936600  1
  Ni  Ni32  1  0.33212400  0.73126500  0.89870400  1
  Ni  Ni33  1  0.33258300  0.93236500  0.76527300  1
  Ni  Ni34  1  0.33312900  0.53348500  0.86591200  1
  Ni  Ni35  1  0.33321600  0.53619300  0.36765900  1
  Ni  Ni36  1  0.33329200  0.33667200  0.16255600  1
  Ni  Ni37  1  0.33333200  0.33648200  0.66669600  1
  Ni  Ni38  1  0.33353000  0.33428700  0.50239700  1
  Ni  Ni39  1  0.33370400  0.12834500  0.30121700  1
  Ni  Ni40  1  0.33424300  0.13542400  0.96688300  1
  Ni  Ni41  1  0.33428900  0.93300500  0.10141700  1
  Ni  Ni42  1  0.33459900  0.73209500  0.06718900  1
  Ni  Ni43  1  0.33481300  0.92922800  0.60220000  1
  Ni  Ni44  1  0.33524200  0.13323300  0.46710100  1
  Ni  Ni45  1  0.33561600  0.73386500  0.56677100  1
  Ni  Ni46  1  0.33574000  0.13506600  0.80003000  1
  Ni  Ni47  1  0.33599600  0.53578200  0.19861400  1
  Ni  Ni48  1  0.33605900  0.53318800  0.70131800  1
  Ni  Ni49  1  0.66193700  0.06484300  0.73710100  1
  Ni  Ni50  1  0.66257500  0.27056700  0.60073000  1
  Ni  Ni51  1  0.66264800  0.66345000  0.50093300  1
  Ni  Ni52  1  0.66334500  0.26822400  0.09551200  1
  Ni  Ni53  1  0.66381500  0.06513600  0.23004200  1
  Ni  Ni54  1  0.66382300  0.46576300  0.63467300  1
  Ni  Ni55  1  0.66443700  0.06636800  0.39977600  1
  Ni  Ni56  1  0.66519800  0.66837700  0.99857300  1
  Ni  Ni57  1  0.66621600  0.66582900  0.83404400  1
  Ni  Ni58  1  0.66629100  0.86147000  0.53639300  1
  Ni  Ni59  1  0.66631500  0.46995800  0.13094600  1
  Ni  Ni60  1  0.66699000  0.26674400  0.93278000  1
  Ni  Ni61  1  0.66702800  0.66480400  0.33292700  1
  Ni  Ni62  1  0.66732700  0.46796600  0.79986600  1
  Ni  Ni63  1  0.66751200  0.86326500  0.70320600  1
  Ni  Ni64  1  0.66766000  0.86599600  0.19739900  1
  Ni  Ni65  1  0.66960300  0.47144500  0.29974900  1
  Ni  Ni66  1  0.67007000  0.27040200  0.43507300  1
  Ni  Ni67  1  0.67059800  0.06843200  0.90062300  1
  Ni  Ni68  1  0.67082200  0.86593500  0.03393600  1
  Ni  Ni69  1  0.99678000  0.99758900  0.83484100  1
  Ni  Ni70  1  0.99752700  0.79780200  0.96745100  1
  Ni  Ni71  1  0.99766500  0.60006300  0.43107900  1
  Ni  Ni72  1  0.99808000  0.40263700  0.06449400  1
  Ni  Ni73  1  0.99832900  0.20051700  0.36749900  1
  Ni  Ni74  1  0.99862600  0.40165600  0.56461700  1
  Ni  Ni75  1  0.99878600  0.99690200  0.16495300  1
  Ni  Ni76  1  0.99903700  0.19995700  0.03107600  1
  Ni  Ni77  1  0.99906600  0.40606300  0.23094600  1
  Ni  Ni78  1  0.99918300  0.60141500  0.93289300  1
  Ni  Ni79  1  0.99982400  0.79808800  0.63696900  1
  Ni  Ni80  1  0.99988200  0.40002900  0.73591500  1
  Mo  Mo81  1  0.00023000  0.59933800  0.60085700  1
  Mo  Mo82  1  0.00768100  0.99679400  0.49924600  1
  Mo  Mo83  1  0.00798700  0.19912300  0.19682100  1
  Mo  Mo84  1  0.32443500  0.33662600  0.33459500  1
  Mo  Mo85  1  0.33521600  0.93267600  0.93336700  1
  Mo  Mo86  1  0.66158200  0.06777500  0.56992700  1
  Mo  Mo87  1  0.66488400  0.86546900  0.36632600  1
  Mo  Mo88  1  0.66570900  0.26827900  0.26519800  1
  Mo  Mo89  1  0.99850900  0.20029500  0.70074300  1