基础信息
化学式
Nd25Ni49P33
MP-ID
mp-1213537
元素数
3
位点数
107
密度
7.2230
g/cm³
体积
1,725.17
ų
晶胞参数 a
3.9846
Å
晶胞参数 b
22.3593
Å
晶胞参数 c
22.3593
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P-6m2
点群
-6m2
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
能量属性
形成能/原子
-0.96409
eV/atom
能量/原子
-6.39531
eV/atom
凸包距离
0.0010
eV/atom
未修正能量
-6.3953
eV/atom
体积/原子
16.12
ų
c/a 比
5.6114
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
No
总磁矩
0.0062
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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
Ni · 0.458
元素家族
3d-TM
溶质分数
0.542
间隙分数
0.308
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0602
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.8141
J/mol·K
Ω 参数
0.1976
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
21.525%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3924
越小混合越稳定
VEC
6.822
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-53.180
kJ/mol 且负值为放热混合
熵归一化
0.9650
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-1213537
参考引用
The crystal structure and related material properties of Nd25Ni49P33 were obtained from the Materials Project database (MP-ID: mp-1213537, 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_Nd25Ni49P33
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98461445
_cell_length_b 22.35928388
_cell_length_c 22.35928388
_cell_angle_alpha 119.99999835
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd25Ni49P33
_chemical_formula_sum 'Nd25 Ni49 P33'
_cell_volume 1725.17328529
_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
Nd Nd0 1 0.50000000 0.57266563 0.60853258 1.0
Nd Nd1 1 0.50000000 0.03586695 0.42733437 1.0
Nd Nd2 1 0.50000000 0.03586695 0.60853258 1.0
Nd Nd3 1 0.50000000 0.39146742 0.96413305 1.0
Nd Nd4 1 0.50000000 0.39146742 0.42733437 1.0
Nd Nd5 1 0.50000000 0.57266563 0.96413305 1.0
Nd Nd6 1 0.00000000 0.82244249 0.64488499 1.0
Nd Nd7 1 -0.00000000 0.82244249 0.17755751 1.0
Nd Nd8 1 0.00000000 0.35511501 0.17755751 1.0
Nd Nd9 1 0.50000000 0.57438970 0.14877940 1.0
Nd Nd10 1 0.50000000 0.57438970 0.42561030 1.0
Nd Nd11 1 0.50000000 0.85122060 0.42561030 1.0
Nd Nd12 1 -0.00000000 0.00095397 0.18008369 1.0
Nd Nd13 1 0.00000000 0.17912972 0.99904603 1.0
Nd Nd14 1 -0.00000000 0.17912972 0.18008369 1.0
Nd Nd15 1 -0.00000000 0.81991631 0.82087028 1.0
Nd Nd16 1 -0.00000000 0.81991631 0.99904603 1.0
Nd Nd17 1 0.00000000 0.00095397 0.82087028 1.0
Nd Nd18 1 -0.00000000 0.00000000 0.00000000 1.0
Nd Nd19 1 0.50000000 0.21349875 0.42699750 1.0
Nd Nd20 1 0.50000000 0.21349875 0.78650125 1.0
Nd Nd21 1 0.50000000 0.57300250 0.78650125 1.0
Nd Nd22 1 0.50000000 0.39297448 0.78594897 1.0
Nd Nd23 1 0.50000000 0.39297448 0.60702552 1.0
Nd Nd24 1 0.50000000 0.21405103 0.60702552 1.0
Ni Ni25 1 0.50000000 0.88512885 0.30377619 1.0
Ni Ni26 1 0.50000000 0.41864735 0.11487115 1.0
Ni Ni27 1 0.50000000 0.41864735 0.30377619 1.0
Ni Ni28 1 0.50000000 0.69622381 0.58135265 1.0
Ni Ni29 1 0.50000000 0.69622381 0.11487115 1.0
Ni Ni30 1 0.50000000 0.88512885 0.58135265 1.0
Ni Ni31 1 0.00000000 0.80468053 0.30371866 1.0
Ni Ni32 1 -0.00000000 0.49903813 0.19531947 1.0
Ni Ni33 1 0.00000000 0.49903813 0.30371866 1.0
Ni Ni34 1 0.00000000 0.69628134 0.50096187 1.0
Ni Ni35 1 0.00000000 0.69628134 0.19531947 1.0
Ni Ni36 1 -0.00000000 0.80468053 0.50096187 1.0
Ni Ni37 1 0.50000000 0.69540978 0.75985860 1.0
Ni Ni38 1 0.50000000 0.06444883 0.30459022 1.0
Ni Ni39 1 0.50000000 0.06444883 0.75985860 1.0
Ni Ni40 1 0.50000000 0.24014140 0.93555117 1.0
Ni Ni41 1 0.50000000 0.24014140 0.30459022 1.0
Ni Ni42 1 0.50000000 0.69540978 0.93555117 1.0
Ni Ni43 1 -0.00000000 0.51245905 0.02491810 1.0
Ni Ni44 1 0.00000000 0.51245905 0.48754095 1.0
Ni Ni45 1 -0.00000000 0.97508190 0.48754095 1.0
Ni Ni46 1 -0.00000000 0.63100638 0.26201275 1.0
Ni Ni47 1 0.00000000 0.63100638 0.36899362 1.0
Ni Ni48 1 -0.00000000 0.73798725 0.36899362 1.0
Ni Ni49 1 0.50000000 0.06019394 0.12038789 1.0
Ni Ni50 1 0.50000000 0.06019394 0.93980606 1.0
Ni Ni51 1 0.50000000 0.87961211 0.93980606 1.0
Ni Ni52 1 0.50000000 0.70750110 0.41500219 1.0
Ni Ni53 1 0.50000000 0.70750110 0.29249890 1.0
Ni Ni54 1 0.50000000 0.58499781 0.29249890 1.0
Ni Ni55 1 -0.00000000 0.33333300 0.66666700 1.0
Ni Ni56 1 0.00000000 0.97367080 0.30293720 1.0
Ni Ni57 1 -0.00000000 0.32926640 0.02632920 1.0
Ni Ni58 1 -0.00000000 0.32926640 0.30293720 1.0
Ni Ni59 1 -0.00000000 0.69706280 0.67073360 1.0
Ni Ni60 1 0.00000000 0.69706280 0.02632920 1.0
Ni Ni61 1 -0.00000000 0.97367080 0.67073360 1.0
Ni Ni62 1 0.00000000 0.15104440 0.30208879 1.0
Ni Ni63 1 -0.00000000 0.15104440 0.84895560 1.0
Ni Ni64 1 0.00000000 0.69791121 0.84895560 1.0
Ni Ni65 1 0.50000000 0.88067140 0.76134280 1.0
Ni Ni66 1 0.50000000 0.88067140 0.11932860 1.0
Ni Ni67 1 0.50000000 0.23865720 0.11932860 1.0
Ni Ni68 1 -0.00000000 0.51277830 0.66720561 1.0
Ni Ni69 1 0.00000000 0.15442731 0.48722170 1.0
Ni Ni70 1 0.00000000 0.15442731 0.66720561 1.0
Ni Ni71 1 0.00000000 0.33279439 0.84557269 1.0
Ni Ni72 1 -0.00000000 0.33279439 0.48722170 1.0
Ni Ni73 1 0.00000000 0.51277830 0.84557269 1.0
P P74 1 0.50000000 0.76377806 0.52755612 1.0
P P75 1 0.50000000 0.76377806 0.23622194 1.0
P P76 1 0.50000000 0.47244388 0.23622194 1.0
P P77 1 -0.00000000 0.27372522 0.54745043 1.0
P P78 1 0.00000000 0.27372522 0.72627478 1.0
P P79 1 -0.00000000 0.45254957 0.72627478 1.0
P P80 1 0.00000000 0.45245407 0.90490814 1.0
P P81 1 -0.00000000 0.45245407 0.54754593 1.0
P P82 1 0.00000000 0.09509186 0.54754593 1.0
P P83 1 0.50000000 0.11928351 0.23856701 1.0
P P84 1 0.50000000 0.11928351 0.88071649 1.0
P P85 1 0.50000000 0.76143299 0.88071649 1.0
P P86 1 -0.00000000 0.63157696 0.72676512 1.0
P P87 1 0.00000000 0.09518816 0.36842304 1.0
P P88 1 0.00000000 0.09518816 0.72676512 1.0
P P89 1 0.00000000 0.27323488 0.90481184 1.0
P P90 1 -0.00000000 0.27323488 0.36842304 1.0
P P91 1 0.00000000 0.63157696 0.90481184 1.0
P P92 1 0.00000000 0.91947485 0.37018912 1.0
P P93 1 0.00000000 0.45071427 0.08052515 1.0
P P94 1 -0.00000000 0.45071427 0.37018912 1.0
P P95 1 -0.00000000 0.62981088 0.54928573 1.0
P P96 1 0.00000000 0.62981088 0.08052515 1.0
P P97 1 0.00000000 0.91947485 0.54928573 1.0
P P98 1 0.50000000 0.94058707 0.88117414 1.0
P P99 1 0.50000000 0.94058707 0.05941293 1.0
P P100 1 0.50000000 0.11882586 0.05941293 1.0
P P101 1 0.50000000 0.94194692 0.23850196 1.0
P P102 1 0.50000000 0.29655504 0.05805308 1.0
P P103 1 0.50000000 0.29655504 0.23850196 1.0
P P104 1 0.50000000 0.76149804 0.70344496 1.0
P P105 1 0.50000000 0.76149804 0.05805308 1.0
P P106 1 0.50000000 0.94194692 0.70344496 1.0