基础信息
化学式
Ca11(ReN5)2
MP-ID
mp-1247000
元素数
3
位点数
46
密度
3.7961
g/cm³
体积
834.05
ų
晶胞参数 a
15.4123
Å
晶胞参数 b
15.4123
Å
晶胞参数 c
3.5112
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4_2/mnm
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.11 | 10.8981 | 27.4 | (1,1,0) |
| 11.48 | 7.7061 | 95.8 | (2,0,0) |
| 12.84 | 6.8926 | 71.4 | (2,1,0) |
| 16.27 | 5.4491 | 14.0 | (2,2,0) |
| 18.20 | 4.8738 | 6.4 | (3,1,0) |
| 20.78 | 4.2746 | 7.8 | (3,2,0) |
| 23.80 | 3.7380 | 51.1 | (4,1,0) |
| 24.50 | 3.6327 | 24.1 | (3,3,0) |
| 25.85 | 3.4463 | 4.9 | (4,2,0) |
| 26.03 | 3.4235 | 5.7 | (1,0,1) |
| 26.67 | 3.3420 | 62.9 | (1,1,1) |
| 28.53 | 3.1286 | 1.8 | (2,1,1) |
| 28.97 | 3.0825 | 1.9 | (4,3,0) |
| 29.55 | 3.0226 | 36.6 | (5,1,0) |
| 30.28 | 2.9515 | 1.5 | (2,2,1) |
| 30.85 | 2.8988 | 37.2 | (3,0,1) |
| 31.25 | 2.8620 | 4.0 | (5,2,0) |
| 31.40 | 2.8489 | 12.0 | (3,1,1) |
| 32.87 | 2.7245 | 17.5 | (4,4,0) |
| 33.01 | 2.7132 | 100.0 | (3,2,1) |
| 33.92 | 2.6432 | 30.5 | (5,3,0) |
| 34.93 | 2.5687 | 9.9 | (6,0,0) |
| 35.43 | 2.5338 | 29.4 | (6,1,0) |
| 35.56 | 2.5247 | 24.9 | (3,3,1) |
能量属性
形成能/原子
-0.58413
eV/atom
能量/原子
-6.25111
eV/atom
凸包距离
0.3619
eV/atom
未修正能量
-6.0942
eV/atom
体积/原子
18.13
ų
c/a 比
0.2278
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
6.9791
μB
磁有序
FM
磁性位点数
12
磁化强度/体积
0.008370
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
Ca · 0.478
元素家族
N/A
溶质分数
0.522
间隙分数
0.435
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.338
家族
Ca-rich Multi-Component
基质元素
Ca · 0.478
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-1247000
参考引用
The crystal structure and related material properties of Ca11(ReN5)2 were obtained from the Materials Project database (MP-ID: mp-1247000, 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
加载 3D 结构...
样式: Ball & Stick
|
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原始 CIF 数据
# generated using pymatgen
data_Ca11(ReN5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.41228900
_cell_length_b 15.41228900
_cell_length_c 3.51120200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca11(ReN5)2
_chemical_formula_sum 'Ca22 Re4 N20'
_cell_volume 834.04619075
_cell_formula_units_Z 2
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
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca2 1 0.97564900 0.79829600 0.50000000 1.0
Ca Ca3 1 0.02435100 0.20170400 0.50000000 1.0
Ca Ca4 1 0.52435100 0.29829600 0.00000000 1.0
Ca Ca5 1 0.47564900 0.70170400 0.00000000 1.0
Ca Ca6 1 0.79829600 0.97564900 0.50000000 1.0
Ca Ca7 1 0.20170400 0.02435100 0.50000000 1.0
Ca Ca8 1 0.29829600 0.52435100 0.00000000 1.0
Ca Ca9 1 0.70170400 0.47564900 0.00000000 1.0
Ca Ca10 1 0.65558200 0.65558200 0.50000000 1.0
Ca Ca11 1 0.34441800 0.34441800 0.50000000 1.0
Ca Ca12 1 0.84441800 0.15558200 0.00000000 1.0
Ca Ca13 1 0.15558200 0.84441800 0.00000000 1.0
Ca Ca14 1 0.37558200 0.89284900 0.50000000 1.0
Ca Ca15 1 0.62441800 0.10715100 0.50000000 1.0
Ca Ca16 1 0.12441800 0.39284900 0.00000000 1.0
Ca Ca17 1 0.87558200 0.60715100 0.00000000 1.0
Ca Ca18 1 0.89284900 0.37558200 0.50000000 1.0
Ca Ca19 1 0.10715100 0.62441800 0.50000000 1.0
Ca Ca20 1 0.39284900 0.12441800 0.00000000 1.0
Ca Ca21 1 0.60715100 0.87558200 0.00000000 1.0
Re Re22 1 0.30373100 0.69626900 0.50000000 1.0
Re Re23 1 0.69626900 0.30373100 0.50000000 1.0
Re Re24 1 0.19626900 0.19626900 0.00000000 1.0
Re Re25 1 0.80373100 0.80373100 0.00000000 1.0
N N26 1 0.08034200 0.91965800 0.50000000 1.0
N N27 1 0.91965800 0.08034200 0.50000000 1.0
N N28 1 0.41965800 0.41965800 0.00000000 1.0
N N29 1 0.58034200 0.58034200 0.00000000 1.0
N N30 1 0.47983200 0.18654300 0.50000000 1.0
N N31 1 0.52016800 0.81345700 0.50000000 1.0
N N32 1 0.02016800 0.68654300 0.00000000 1.0
N N33 1 0.97983200 0.31345700 0.00000000 1.0
N N34 1 0.18654300 0.47983200 0.50000000 1.0
N N35 1 0.81345700 0.52016800 0.50000000 1.0
N N36 1 0.68654300 0.02016800 0.00000000 1.0
N N37 1 0.31345700 0.97983200 0.00000000 1.0
N N38 1 0.22039400 0.77960600 0.50000000 1.0
N N39 1 0.77960600 0.22039400 0.50000000 1.0
N N40 1 0.27960600 0.27960600 0.00000000 1.0
N N41 1 0.72039400 0.72039400 0.00000000 1.0
N N42 1 0.38841200 0.61158800 0.50000000 1.0
N N43 1 0.61158800 0.38841200 0.50000000 1.0
N N44 1 0.11158800 0.11158800 0.00000000 1.0
N N45 1 0.88841200 0.88841200 0.00000000 1.0
