Mn26As18CO57
高熵材料 HEAMP-ID: mp-1223358 · 空间群: P3 (#143)
基础信息
化学式
Mn26As18CO57
MP-ID
mp-1223358
元素数
4
位点数
102
密度
4.2126
g/cm³
体积
1,458.85
ų
晶胞参数 a
13.6799
Å
晶胞参数 b
13.6799
Å
晶胞参数 c
9.0014
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P3
点群
3
晶体系统
Trigonal
Bravais 格子
hP
稳定性
Yes
堆积分数
0.7405
能量属性
形成能/原子
-1.88005
eV/atom
能量/原子
-7.89514
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-7.0861
eV/atom
体积/原子
14.30
ų
c/a 比
0.6580
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
126.1798
μB
磁有序
FM
磁性位点数
26
磁化强度/体积
0.086490
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
O · 0.559
元素家族
Metalloid-Nonmetal
溶质分数
0.441
间隙分数
0.010
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0251
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.5223
J/mol·K
Ω 参数
10.8268
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
35.533%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8309
越小混合越稳定
VEC
4.588
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.510
kJ/mol 且负值为放热混合
熵归一化
0.7394
固溶体倾向
0
相趋势
IM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1223358
参考引用
The crystal structure and related material properties of Mn26As18CO57 were obtained from the Materials Project database (MP-ID: mp-1223358, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Mn26As18CO57
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.67992202
_cell_length_b 13.67992202
_cell_length_c 9.00143500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000011
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn26As18CO57
_chemical_formula_sum 'Mn26 As18 C1 O57'
_cell_volume 1458.84659040
_cell_formula_units_Z 1
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
Mn Mn0 1 0.98824500 0.74841600 0.34897700 1.0
Mn Mn1 1 0.25158400 0.23982900 0.34897700 1.0
Mn Mn2 1 0.76017100 0.01175500 0.34897700 1.0
Mn Mn3 1 0.34505100 0.91852700 0.65016000 1.0
Mn Mn4 1 0.08147300 0.42652400 0.65016000 1.0
Mn Mn5 1 0.57347600 0.65494900 0.65016000 1.0
Mn Mn6 1 0.49212800 0.49449900 0.30412700 1.0
Mn Mn7 1 0.50550100 0.99762900 0.30412700 1.0
Mn Mn8 1 0.00237100 0.50787200 0.30412700 1.0
Mn Mn9 1 0.84105400 0.17252700 0.69654600 1.0
Mn Mn10 1 0.82747300 0.66852700 0.69654600 1.0
Mn Mn11 1 0.33147300 0.15894600 0.69654600 1.0
Mn Mn12 1 0.00000000 0.00000000 0.29752300 1.0
Mn Mn13 1 0.33333300 0.66666700 0.70118000 1.0
Mn Mn14 1 0.66021800 0.57756100 0.00312900 1.0
Mn Mn15 1 0.42243900 0.08265700 0.00312900 1.0
Mn Mn16 1 0.91734300 0.33978200 0.00312900 1.0
Mn Mn17 1 0.66770600 0.08752700 0.99649700 1.0
Mn Mn18 1 0.91247300 0.58017800 0.99649700 1.0
Mn Mn19 1 0.41982200 0.33229400 0.99649700 1.0
Mn Mn20 1 0.74702100 0.74309400 0.30922600 1.0
Mn Mn21 1 0.25690600 0.00392700 0.30922600 1.0
Mn Mn22 1 0.99607300 0.25297900 0.30922600 1.0
Mn Mn23 1 0.58635800 0.92350600 0.69028200 1.0
Mn Mn24 1 0.07649400 0.66285200 0.69028200 1.0
Mn Mn25 1 0.33714800 0.41364200 0.69028200 1.0
As As26 1 0.76156000 0.52381500 0.34754300 1.0
As As27 1 0.47618500 0.23774500 0.34754300 1.0
As As28 1 0.76225500 0.23844000 0.34754300 1.0
As As29 1 0.57222200 0.14315300 0.65265900 1.0
As As30 1 0.85684700 0.42906900 0.65265900 1.0
As As31 1 0.57093100 0.42777800 0.65265900 1.0
As As32 1 0.25137300 0.50252800 0.37730800 1.0
As As33 1 0.49747200 0.74884500 0.37730800 1.0
As As34 1 0.25115500 0.74862700 0.37730800 1.0
As As35 1 0.08140200 0.16389400 0.62242100 1.0
As As36 1 0.83610600 0.91750800 0.62242100 1.0
As As37 1 0.08249200 0.91859800 0.62242100 1.0
As As38 1 0.86181100 0.81770900 0.01224800 1.0
As As39 1 0.18229100 0.04410200 0.01224800 1.0
As As40 1 0.95589800 0.13818900 0.01224800 1.0
As As41 1 0.47084800 0.84465900 0.98678900 1.0
As As42 1 0.15534100 0.62618800 0.98678900 1.0
As As43 1 0.37381200 0.52915200 0.98678900 1.0
C C44 1 0.66666700 0.33333300 0.99982000 1.0
O O45 1 0.10027500 0.42028000 0.37418600 1.0
O O46 1 0.57972000 0.67999500 0.37418600 1.0
O O47 1 0.32000500 0.89972500 0.37418600 1.0
O O48 1 0.23236300 0.24590900 0.62713200 1.0
O O49 1 0.75409100 0.98645400 0.62713200 1.0
O O50 1 0.01354600 0.76763700 0.62713200 1.0
O O51 1 0.72068300 0.75367900 0.07632800 1.0
O O52 1 0.24632100 0.96700500 0.07632800 1.0
O O53 1 0.03299500 0.27931700 0.07632800 1.0
O O54 1 0.61225100 0.91287100 0.92274600 1.0
O O55 1 0.08712900 0.69938000 0.92274600 1.0
O O56 1 0.30062000 0.38774900 0.92274600 1.0
O O57 1 0.67169100 0.55584400 0.23878300 1.0
O O58 1 0.44415600 0.11584700 0.23878300 1.0
O O59 1 0.88415300 0.32830900 0.23878300 1.0
O O60 1 0.66260900 0.11102900 0.76035600 1.0
O O61 1 0.88897100 0.55157900 0.76035600 1.0
O O62 1 0.44842100 0.33739100 0.76035600 1.0
O O63 1 0.92324900 0.82892100 0.19704000 1.0
O O64 1 0.17107900 0.09432800 0.19704000 1.0
O O65 1 0.90567200 0.07675100 0.19704000 1.0
O O66 1 0.40964400 0.83698700 0.80256100 1.0
O O67 1 0.16301300 0.57265700 0.80256100 1.0
O O68 1 0.42734300 0.59035600 0.80256100 1.0
O O69 1 0.84127200 0.68180000 0.94206800 1.0
O O70 1 0.31820000 0.15947200 0.94206800 1.0
O O71 1 0.84052800 0.15872800 0.94206800 1.0
O O72 1 0.48662900 0.97665300 0.06221700 1.0
O O73 1 0.02334700 0.50997600 0.06221700 1.0
O O74 1 0.49002400 0.51337100 0.06221700 1.0
O O75 1 0.25867700 0.50008900 0.58023300 1.0
O O76 1 0.49991100 0.75858800 0.58023300 1.0
O O77 1 0.24141200 0.74132300 0.58023300 1.0
O O78 1 0.07453300 0.16664100 0.41948400 1.0
O O79 1 0.83335900 0.90789300 0.41948400 1.0
O O80 1 0.09210700 0.92546700 0.41948400 1.0
O O81 1 0.81533400 0.65382500 0.45491000 1.0
O O82 1 0.34617500 0.16150900 0.45491000 1.0
O O83 1 0.83849100 0.18466600 0.45491000 1.0
O O84 1 0.51860200 0.01329000 0.54492700 1.0
O O85 1 0.98671000 0.50531200 0.54492700 1.0
O O86 1 0.49468800 0.48139800 0.54492700 1.0
O O87 1 0.30240800 0.41075000 0.32863800 1.0
O O88 1 0.58925000 0.89165800 0.32863800 1.0
O O89 1 0.10834200 0.69759200 0.32863800 1.0
O O90 1 0.03027700 0.25555800 0.67175700 1.0
O O91 1 0.74444200 0.77472000 0.67175700 1.0
O O92 1 0.22528000 0.96972300 0.67175700 1.0
O O93 1 0.88915900 0.57954000 0.23590300 1.0
O O94 1 0.42046000 0.30961900 0.23590300 1.0
O O95 1 0.69038100 0.11084100 0.23590300 1.0
O O96 1 0.44416700 0.08673300 0.76318800 1.0
O O97 1 0.91326700 0.35743500 0.76318800 1.0
O O98 1 0.64256500 0.55583300 0.76318800 1.0
O O99 1 0.60949600 0.38608000 0.99985800 1.0
O O100 1 0.61392000 0.22341600 0.99985800 1.0
O O101 1 0.77658400 0.39050400 0.99985800 1.0
