Basic Information
Formula
Pr2Co12P7
MP-ID
mp-978102
Elements
3
Sites
21
Density
7.7218
g/cm³
Volume
259.31
ų
Cell a
8.9978
Å
Cell b
8.9981
Å
Cell c
3.6983
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 |
|---|---|---|---|
| 19.73 | 4.4990 | 4.0 | (1,-2,1,0) |
| 19.73 | 4.4989 | 4.0 | (1,1,-2,0) |
| 19.73 | 4.4989 | 4.0 | (2,-1,-1,0) |
| 22.82 | 3.8963 | 1.9 | (0,2,-2,0) |
| 22.82 | 3.8962 | 1.9 | (2,-2,0,0) |
| 22.82 | 3.8962 | 1.9 | (2,0,-2,0) |
| 26.68 | 3.3411 | 6.5 | (0,1,-1,-1) |
| 26.68 | 3.3411 | 6.5 | (0,1,-1,1) |
| 26.68 | 3.3411 | 6.5 | (1,-1,0,1) |
| 26.68 | 3.3411 | 6.5 | (1,-1,0,-1) |
| 26.68 | 3.3411 | 13.0 | (1,0,-1,1) |
| 30.35 | 2.9453 | 3.1 | (1,-3,2,0) |
| 30.35 | 2.9453 | 9.2 | (2,-3,1,0) |
| 30.35 | 2.9453 | 9.2 | (1,2,-3,0) |
| 30.35 | 2.9453 | 3.1 | (3,-2,-1,0) |
| 30.35 | 2.9452 | 3.1 | (2,1,-3,0) |
| 30.35 | 2.9452 | 9.2 | (3,-1,-2,0) |
| 31.31 | 2.8570 | 3.6 | (1,-2,1,1) |
| 31.31 | 2.8569 | 3.6 | (1,1,-2,1) |
| 31.31 | 2.8569 | 3.6 | (2,-1,-1,1) |
| 33.41 | 2.6824 | 7.7 | (0,2,-2,1) |
| 33.41 | 2.6823 | 7.7 | (2,-2,0,1) |
| 33.41 | 2.6823 | 7.7 | (2,0,-2,1) |
| 34.53 | 2.5975 | 14.6 | (0,3,-3,0) |
Energy Properties
Formation Energy/atom
-0.71359
eV/atom
Energy/atom
-7.05170
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.0252
eV/atom
Volume/atom
12.35
ų
c/a Ratio
0.4110
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
9.4058
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.036270
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.725
Family
Co-based Alloy
Matrix Element
Co · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978102
Reference Citation
The crystal structure and related material properties of Pr2Co12P7 were obtained from the Materials Project database (MP-ID: mp-978102, 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_Pr2Co12P7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.99784497
_cell_length_b 8.99806193
_cell_length_c 3.69831053
_cell_angle_alpha 90.00000478
_cell_angle_beta 89.99999812
_cell_angle_gamma 120.00053500
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Co12P7
_chemical_formula_sum 'Pr2 Co12 P7'
_cell_volume 259.30993040
_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
Pr Pr0 1 0.33332538 0.66667405 -0.00000004 1.0
Pr Pr1 1 0.66667622 0.33333630 0.49999997 1.0
Co Co2 1 0.42445378 0.05826832 -0.00000001 1.0
Co Co3 1 0.94168646 0.36615585 -0.00000022 1.0
Co Co4 1 0.63390966 0.57559322 0.00000002 1.0
Co Co5 1 0.38128672 0.42810811 0.50000011 1.0
Co Co6 1 0.57190365 0.95313888 0.50000004 1.0
Co Co7 1 0.04683174 0.61877364 0.49999971 1.0
Co Co8 1 0.15103547 0.27085710 0.00000012 1.0
Co Co9 1 0.72910703 0.88014893 0.00000022 1.0
Co Co10 1 0.11983473 0.84895858 -0.00000012 1.0
Co Co11 1 0.20694740 0.09199143 0.49999987 1.0
Co Co12 1 0.90793054 0.11491102 0.50000021 1.0
Co Co13 1 0.88506597 0.79308448 0.50000000 1.0
P P14 1 0.10529029 0.39686603 0.49999998 1.0
P P15 1 0.60313367 0.70842577 0.50000008 1.0
P P16 1 0.29156200 0.89469628 0.49999996 1.0
P P17 1 0.00000244 0.00000359 0.00000010 1.0
P P18 1 0.40663302 0.30372860 -0.00000001 1.0
P P19 1 0.69628931 0.10290096 0.00000003 1.0
P P20 1 0.89709353 0.59337886 -0.00000003 1.0
