Ce5B4C5
高熵材料 HEAMP-ID: mp-680054 · 空间群: Pna2_1 (#33)
基础信息
化学式
Ce5B4C5
MP-ID
mp-680054
元素数
3
位点数
112
密度
6.4301
g/cm³
体积
1,660.79
ų
晶胞参数 a
8.2970
Å
晶胞参数 b
8.3548
Å
晶胞参数 c
23.9583
Å
α 角
90.00
°
β 角
90.01
°
γ 角
90.00
°
空间群
Pna2_1
点群
mm2
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.44020
eV/atom
能量/原子
-17.10625
eV/atom
凸包距离
0.0376
eV/atom
未修正能量
-7.6783
eV/atom
体积/原子
14.83
ų
c/a 比
2.8876
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
6.9034
μB
磁有序
FM
磁性位点数
38
磁化强度/体积
0.004160
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
Ce · 0.357
元素家族
Lanthanide
溶质分数
0.643
间隙分数
0.643
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0934
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.0903
J/mol·K
Ω 参数
0.3092
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
41.290%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6113
越小混合越稳定
VEC
3.357
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-71.090
kJ/mol 且负值为放热混合
熵归一化
0.9952
固溶体倾向
0
相趋势
AM
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-680054
参考引用
The crystal structure and related material properties of Ce5B4C5 were obtained from the Materials Project database (MP-ID: mp-680054, 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_Ce5B4C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.29700461
_cell_length_b 8.35482234
_cell_length_c 23.95831400
_cell_angle_alpha 89.99841209
_cell_angle_beta 90.00934654
_cell_angle_gamma 90.00217177
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5B4C5
_chemical_formula_sum 'Ce40 B32 C40'
_cell_volume 1660.79029029
_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
Ce Ce0 1 0.83965963 0.20024338 0.58582525 1.0
Ce Ce1 1 0.14074384 0.29375938 0.93597296 1.0
Ce Ce2 1 0.25515482 0.98983689 0.05218755 1.0
Ce Ce3 1 0.33973399 0.70024819 0.91424125 1.0
Ce Ce4 1 0.57237351 0.49475874 0.19566021 1.0
Ce Ce5 1 0.95422646 0.29035847 0.19654548 1.0
Ce Ce6 1 0.75502895 0.48994580 0.44784019 1.0
Ce Ce7 1 0.24195744 0.41195748 0.80016223 1.0
Ce Ce8 1 0.92758389 0.49472445 0.69569999 1.0
Ce Ce9 1 0.42759380 0.99465006 0.80429084 1.0
Ce Ce10 1 0.85915939 0.79365206 0.06405618 1.0
Ce Ce11 1 0.62988114 0.60675883 0.80282283 1.0
Ce Ce12 1 0.94770359 0.91086649 0.93880587 1.0
Ce Ce13 1 0.66538789 0.20090084 0.31808815 1.0
Ce Ce14 1 0.16545795 0.70088787 0.18187041 1.0
Ce Ce15 1 0.44775613 0.41092725 0.56123861 1.0
Ce Ce16 1 0.74191809 0.91186293 0.69979120 1.0
Ce Ce17 1 0.74482872 0.48994875 0.94783892 1.0
Ce Ce18 1 0.75804053 0.91189505 0.19978117 1.0
Ce Ce19 1 0.24496590 0.98983656 0.55218575 1.0
Ce Ce20 1 0.04550459 0.59602702 0.55873162 1.0
Ce Ce21 1 0.45427758 0.79035119 0.30340467 1.0
Ce Ce22 1 0.54576469 0.29034544 0.69657160 1.0
Ce Ce23 1 0.83454612 0.20094479 0.81810163 1.0
Ce Ce24 1 0.16035072 0.70026339 0.41418462 1.0
Ce Ce25 1 0.25810634 0.41186379 0.30016415 1.0
Ce Ce26 1 0.33460479 0.70089952 0.68188488 1.0
Ce Ce27 1 0.54554142 0.09602889 0.94132247 1.0
Ce Ce28 1 0.64080308 0.79370028 0.56406673 1.0
Ce Ce29 1 0.87009327 0.60675868 0.30278703 1.0
Ce Ce30 1 0.35923826 0.29368991 0.43594874 1.0
Ce Ce31 1 0.95444929 0.09599682 0.44128500 1.0
Ce Ce32 1 0.37009250 0.10679307 0.19713889 1.0
Ce Ce33 1 0.66028954 0.20028323 0.08579147 1.0
Ce Ce34 1 0.05229233 0.41096346 0.06128536 1.0
Ce Ce35 1 0.12986561 0.10678288 0.69720334 1.0
Ce Ce36 1 0.07239329 0.99475376 0.30426000 1.0
Ce Ce37 1 0.04577755 0.79028570 0.80340606 1.0
Ce Ce38 1 0.55231338 0.91083382 0.43881850 1.0
Ce Ce39 1 0.45447945 0.59603814 0.05871786 1.0
B B40 1 0.30133231 0.37939520 0.13866903 1.0
B B41 1 0.35707956 0.69961565 0.51548282 1.0
B B42 1 0.93766002 0.89845312 0.52839943 1.0
B B43 1 0.95312909 0.09960589 0.03220128 1.0
B B44 1 0.85689846 0.19961324 0.98454957 1.0
B B45 1 0.14314860 0.69959045 0.01545032 1.0
B B46 1 0.36860975 0.29039234 0.02416636 1.0
B B47 1 0.65851233 0.56035522 0.64074827 1.0
B B48 1 0.69867316 0.87928008 0.86131237 1.0
B B49 1 0.45783072 0.01347063 0.64317459 1.0
B B50 1 0.51858198 0.32886658 0.85750270 1.0
B B51 1 0.86847357 0.79036639 0.47585434 1.0
B B52 1 0.15856893 0.06025403 0.85926675 1.0
B B53 1 0.54687406 0.09955938 0.53221526 1.0
B B54 1 0.01858813 0.82882001 0.64253217 1.0
B B55 1 0.34155324 0.06030529 0.35923881 1.0
B B56 1 0.13145121 0.29039493 0.52416389 1.0
B B57 1 0.45318434 0.59959058 0.46779142 1.0
B B58 1 0.04680712 0.59962346 0.96780548 1.0
B B59 1 0.84152018 0.56033915 0.14072300 1.0
B B60 1 0.54220377 0.51354698 0.35684224 1.0
B B61 1 0.19868767 0.37931130 0.63871207 1.0
B B62 1 0.48137731 0.82880512 0.14250415 1.0
B B63 1 0.43774557 0.39859265 0.97164938 1.0
B B64 1 0.95768940 0.51354915 0.85685261 1.0
B B65 1 0.63138643 0.79027989 0.97585501 1.0
B B66 1 0.80127732 0.87926253 0.36130110 1.0
B B67 1 0.64295747 0.19955393 0.48453182 1.0
B B68 1 0.56224687 0.89844688 0.02837327 1.0
B B69 1 0.06230707 0.39846863 0.47162386 1.0
B B70 1 0.98144526 0.32887432 0.35745935 1.0
B B71 1 0.04226515 0.01354921 0.14313066 1.0
C C72 1 0.56497829 0.49822583 0.29619608 1.0
C C73 1 0.53728866 0.30511154 0.79710656 1.0
C C74 1 0.64849218 0.80210999 0.91374641 1.0
C C75 1 0.46776326 0.59400604 0.40554946 1.0
C C76 1 0.44904885 0.38759766 0.90985478 1.0
C C77 1 0.24511860 0.99232350 0.90820645 1.0
C C78 1 0.66136811 0.19742578 0.19247660 1.0
C C79 1 0.83832378 0.19876640 0.92287782 1.0
C C80 1 0.03729352 0.80511849 0.70291688 1.0
C C81 1 0.83863346 0.19747326 0.69249959 1.0
C C82 1 0.74515657 0.49241561 0.59180148 1.0
C C83 1 0.14855868 0.30215468 0.58625022 1.0
C C84 1 0.76501485 0.89891748 0.30160893 1.0
C C85 1 0.33839072 0.69873182 0.57715118 1.0
C C86 1 0.03223361 0.59398793 0.90554864 1.0
C C87 1 0.63274096 0.60512484 0.69951742 1.0
C C88 1 0.85142940 0.80212791 0.41375783 1.0
C C89 1 0.23491800 0.39898053 0.69837789 1.0
C C90 1 0.35150779 0.30209889 0.08624498 1.0
C C91 1 0.16139626 0.69736587 0.30747245 1.0
C C92 1 0.43502962 0.99816262 0.70378871 1.0
C C93 1 0.73491353 0.89896827 0.80164502 1.0
C C94 1 0.66166908 0.19871933 0.42287595 1.0
C C95 1 0.13275778 0.10509265 0.80050048 1.0
C C96 1 0.05092611 0.38756905 0.40984077 1.0
C C97 1 0.25490362 0.99233684 0.40818146 1.0
C C98 1 0.53226950 0.09394197 0.59446827 1.0
C C99 1 0.16174008 0.69873838 0.07712341 1.0
C C100 1 0.06494753 0.99825049 0.20375662 1.0
C C101 1 0.46273660 0.80523261 0.20290975 1.0
C C102 1 0.55094963 0.88758315 0.09013815 1.0
C C103 1 0.36728696 0.10511065 0.30045058 1.0
C C104 1 0.93504507 0.49821070 0.79622078 1.0
C C105 1 0.96773544 0.09400558 0.09444720 1.0
C C106 1 0.33861060 0.69746350 0.80753603 1.0
C C107 1 0.96270235 0.30520544 0.29704756 1.0
C C108 1 0.94901926 0.88754699 0.59016691 1.0
C C109 1 0.26505777 0.39885729 0.19834972 1.0
C C110 1 0.75479282 0.49231634 0.09179783 1.0
C C111 1 0.86724561 0.60506859 0.19953005 1.0