Basic Information
Formula
Nd2Co12P7
MP-ID
mp-974042
Elements
3
Sites
21
Density
7.8244
g/cm³
Volume
257.32
ų
Cell a
8.9782
Å
Cell b
8.9786
Å
Cell c
3.6861
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6
Point Group
-6
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 11.38 | 7.7757 | 1.1 | (1,-1,0,0) |
| 11.38 | 7.7754 | 1.1 | (0,1,-1,0) |
| 11.38 | 7.7751 | 1.1 | (1,0,-1,0) |
| 19.78 | 4.4893 | 4.4 | (1,-2,1,0) |
| 19.78 | 4.4891 | 4.4 | (2,-1,-1,0) |
| 19.78 | 4.4890 | 4.4 | (1,1,-2,0) |
| 22.87 | 3.8878 | 1.9 | (2,-2,0,0) |
| 22.87 | 3.8877 | 1.9 | (0,2,-2,0) |
| 22.88 | 3.8875 | 1.9 | (2,0,-2,0) |
| 26.77 | 3.3308 | 13.4 | (1,-1,0,1) |
| 26.77 | 3.3308 | 13.4 | (0,1,-1,1) |
| 26.77 | 3.3307 | 13.4 | (1,0,-1,1) |
| 30.41 | 2.9389 | 9.2 | (2,-3,1,0) |
| 30.42 | 2.9389 | 3.1 | (1,-3,2,0) |
| 30.42 | 2.9389 | 3.1 | (3,-2,-1,0) |
| 30.42 | 2.9388 | 9.2 | (3,-1,-2,0) |
| 30.42 | 2.9387 | 9.2 | (1,2,-3,0) |
| 30.42 | 2.9387 | 3.1 | (2,1,-3,0) |
| 31.40 | 2.8488 | 3.5 | (1,-2,1,1) |
| 31.40 | 2.8488 | 3.5 | (2,-1,-1,1) |
| 31.40 | 2.8487 | 3.5 | (1,1,-2,1) |
| 33.50 | 2.6749 | 7.8 | (2,-2,0,1) |
| 33.50 | 2.6749 | 7.8 | (0,2,-2,1) |
| 33.50 | 2.6748 | 7.8 | (2,0,-2,1) |
Energy Properties
Formation Energy/atom
-0.73212
eV/atom
Energy/atom
-7.06763
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.0468
eV/atom
Volume/atom
12.25
ų
c/a Ratio
0.4106
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
9.3370
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.036290
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.571
Element Family
3d-TM
Solute Fraction
0.429
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9099
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5651
J/mol·K
Ω Parameter
1.3118
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.250%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2883
smaller = more stable mixing
VEC
7.095
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.149
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8282
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-974042
Reference Citation
The crystal structure and related material properties of Nd2Co12P7 were obtained from the Materials Project database (MP-ID: mp-974042, 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
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Raw CIF Data
# generated using pymatgen
data_Nd2Co12P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.97821212
_cell_length_b 8.97856502
_cell_length_c 3.68608744
_cell_angle_alpha 89.99999935
_cell_angle_beta 89.99999747
_cell_angle_gamma 120.00350390
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Co12P7
_chemical_formula_sum 'Nd2 Co12 P7'
_cell_volume 257.32247731
_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 0.00000865 -0.00000490 0.00000003 1.0
Nd Nd1 1 0.33334822 0.66668268 0.49999991 1.0
Co Co2 1 0.09195009 0.39183273 0.00000003 1.0
Co Co3 1 0.60817913 0.70012558 0.00000006 1.0
Co Co4 1 0.29987051 0.90806890 0.00000002 1.0
Co Co5 1 0.04810919 0.76208902 0.49999999 1.0
Co Co6 1 0.23789584 0.28602092 0.49999995 1.0
Co Co7 1 0.71398738 0.95189106 0.50000001 1.0
Co Co8 1 0.81815397 0.60487069 0.00000010 1.0
Co Co9 1 0.39514140 0.21328412 0.00000002 1.0
Co Co10 1 0.78673056 0.18181715 0.00000009 1.0
Co Co11 1 0.87496194 0.42570114 0.50000006 1.0
Co Co12 1 0.57429768 0.44927268 0.50000002 1.0
Co Co13 1 0.55072856 0.12501230 0.49999994 1.0
P P14 1 0.77319739 0.73162011 0.49999995 1.0
P P15 1 0.26837194 0.04157923 0.49999990 1.0
P P16 1 0.95842420 0.22677679 0.49999993 1.0
P P17 1 0.66663441 0.33334333 0.00000001 1.0
P P18 1 0.07398538 0.63650108 -0.00000002 1.0
P P19 1 0.36350824 0.43748545 -0.00000002 1.0
P P20 1 0.56251731 0.92602892 0.00000003 1.0
