Basic Information
Formula
MnInCu4
MP-ID
mp-1102046
Elements
3
Sites
12
Density
8.3242
g/cm³
Volume
169.14
ų
Cell a
4.9689
Å
Cell b
4.9753
Å
Cell c
7.8968
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.96
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.52 | 3.9484 | 4.1 | (0,0,0,2) |
| 23.51 | 3.7836 | 8.2 | (0,1,-1,1) |
| 23.54 | 3.7798 | 16.8 | (1,0,-1,1) |
| 30.71 | 2.9116 | 1.7 | (0,1,-1,2) |
| 30.73 | 2.9099 | 1.7 | (1,0,-1,2) |
| 30.73 | 2.9099 | 1.7 | (1,-1,0,2) |
| 36.11 | 2.4876 | 35.9 | (1,1,-2,0) |
| 36.15 | 2.4844 | 17.9 | (2,-1,-1,0) |
| 40.14 | 2.2465 | 36.5 | (0,1,-1,3) |
| 40.15 | 2.2457 | 72.6 | (1,0,-1,3) |
| 41.92 | 2.1553 | 5.8 | (0,2,-2,0) |
| 41.97 | 2.1525 | 5.6 | (2,0,-2,0) |
| 41.97 | 2.1525 | 5.6 | (2,-2,0,0) |
| 42.97 | 2.1047 | 100.0 | (1,1,-2,2) |
| 43.01 | 2.1028 | 49.8 | (2,-1,-1,2) |
| 43.53 | 2.0792 | 40.9 | (0,2,-2,1) |
| 43.58 | 2.0767 | 40.9 | (2,0,-2,1) |
| 43.58 | 2.0767 | 40.9 | (2,-2,0,1) |
| 45.97 | 1.9742 | 23.2 | (0,0,0,4) |
| 48.10 | 1.8918 | 6.7 | (0,2,-2,2) |
| 48.15 | 1.8899 | 13.4 | (2,0,-2,2) |
| 50.87 | 1.7949 | 4.8 | (0,1,-1,4) |
| 50.88 | 1.7945 | 9.5 | (1,0,-1,4) |
| 55.12 | 1.6663 | 1.3 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
0.03417
eV/atom
Energy/atom
-13.40735
eV/atom
Energy above Hull
0.0519
eV/atom
Uncorrected Energy
-4.6701
eV/atom
Volume/atom
14.09
ų
c/a Ratio
1.5893
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.3421
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.049320
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.756
Family
Cu-based Alloy
Matrix Element
Cu · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102046
Reference Citation
The crystal structure and related material properties of MnInCu4 were obtained from the Materials Project database (MP-ID: mp-1102046, database version v2026.04.13).
Literature Citation
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
3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_MnInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96886300
_cell_length_b 4.97526354
_cell_length_c 7.89676000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.95744628
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnInCu4
_chemical_formula_sum 'Mn2 In2 Cu8'
_cell_volume 169.13704919
_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
Mn Mn0 1 0.66595900 0.33191800 0.56415800 1.0
Mn Mn1 1 0.33404100 0.66808200 0.06415800 1.0
In In2 1 0.66681600 0.33363200 0.93745500 1.0
In In3 1 0.33318400 0.66636800 0.43745500 1.0
Cu Cu4 1 0.16973600 0.33947300 0.75033700 1.0
Cu Cu5 1 0.66034100 0.83002900 0.75062100 1.0
Cu Cu6 1 0.16968800 0.83002900 0.75062100 1.0
Cu Cu7 1 0.83026400 0.66052700 0.25033700 1.0
Cu Cu8 1 0.33965900 0.16997100 0.25062100 1.0
Cu Cu9 1 0.83031200 0.16997200 0.25062100 1.0
Cu Cu10 1 0.99988600 0.99977100 0.50070700 1.0
Cu Cu11 1 0.00011400 0.00022900 0.00070700 1.0
