Basic Information
Formula
Pr6Fe13Ge
MP-ID
mp-643523
Elements
3
Sites
40
Density
7.2215
g/cm³
Volume
756.09
ų
Cell a
8.0825
Å
Cell b
8.0757
Å
Cell c
12.9138
Å
α Angle
108.10
°
β Angle
108.30
°
γ Angle
90.06
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 7.63 | 11.5838 | 100.0 | (0,0,1) |
| 21.82 | 4.0732 | 3.5 | (1,-1,-2) |
| 21.86 | 4.0664 | 4.2 | (1,1,1) |
| 21.86 | 4.0658 | 3.9 | (1,1,-3) |
| 21.87 | 4.0636 | 3.9 | (1,-1,2) |
| 23.03 | 3.8613 | 1.4 | (0,0,3) |
| 23.30 | 3.8176 | 6.5 | (2,0,-2) |
| 23.32 | 3.8149 | 5.7 | (0,2,0) |
| 23.32 | 3.8138 | 6.0 | (2,0,0) |
| 23.34 | 3.8107 | 5.2 | (0,2,-2) |
| 24.92 | 3.5736 | 4.9 | (2,-1,-1) |
| 24.93 | 3.5718 | 5.2 | (1,-2,0) |
| 24.93 | 3.5712 | 4.1 | (2,-1,0) |
| 24.94 | 3.5696 | 5.2 | (2,1,-2) |
| 24.95 | 3.5693 | 4.4 | (1,-2,1) |
| 24.95 | 3.5689 | 4.4 | (2,1,-1) |
| 24.96 | 3.5680 | 4.4 | (1,2,-1) |
| 24.96 | 3.5670 | 5.7 | (1,2,-2) |
| 26.88 | 3.3167 | 9.8 | (2,0,-3) |
| 26.89 | 3.3151 | 9.9 | (0,2,1) |
| 26.92 | 3.3118 | 10.9 | (2,0,1) |
| 26.94 | 3.3096 | 10.2 | (0,2,-3) |
| 27.21 | 3.2773 | 27.8 | (2,-1,-2) |
| 27.22 | 3.2760 | 29.2 | (1,-2,-1) |
Energy Properties
Formation Energy/atom
-0.06611
eV/atom
Energy/atom
-7.24142
eV/atom
Energy above Hull
0.0260
eV/atom
Uncorrected Energy
-7.2414
eV/atom
Volume/atom
18.90
ų
c/a Ratio
1.5978
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
54.1392
μB
Mag. Ordering
FiM
Mag. Sites
38
Magnetization/Volume
0.071600
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.650
Element Family
N/A
Solute Fraction
0.350
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.724
Family
Fe-rich Alloy
Matrix Element
Fe · 0.650
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-643523
Reference Citation
The crystal structure and related material properties of Pr6Fe13Ge were obtained from the Materials Project database (MP-ID: mp-643523, 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_Pr6Fe13Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08250196
_cell_length_b 8.07565371
_cell_length_c 12.91378252
_cell_angle_alpha 108.10337395
_cell_angle_beta 108.30063608
_cell_angle_gamma 90.06365107
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr6Fe13Ge
_chemical_formula_sum 'Pr12 Fe26 Ge2'
_cell_volume 756.09252148
_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
Pr Pr0 1 0.97761600 0.47760600 0.62022100 1.0
Pr Pr1 1 0.64357100 0.14804600 0.62443900 1.0
Pr Pr2 1 0.85755400 0.02433400 0.37748700 1.0
Pr Pr3 1 0.89085100 0.89395700 0.78277100 1.0
Pr Pr4 1 0.38890300 0.39228100 0.78357000 1.0
Pr Pr5 1 0.10897100 0.10618400 0.21605300 1.0
Pr Pr6 1 0.60905500 0.60867700 0.21595800 1.0
Pr Pr7 1 0.52412600 0.35523500 0.38005800 1.0
Pr Pr8 1 0.02421400 0.52455300 0.37949200 1.0
Pr Pr9 1 0.36099600 0.85832900 0.37940800 1.0
Pr Pr10 1 0.47478100 0.64597900 0.62033100 1.0
Pr Pr11 1 0.14282700 0.97518300 0.61924000 1.0
Fe Fe12 1 0.21012400 0.48235800 0.19240500 1.0
Fe Fe13 1 0.93310200 0.79014400 0.00013600 1.0
Fe Fe14 1 0.78812500 0.06640100 0.00040900 1.0
Fe Fe15 1 0.56522700 0.28945900 0.00071800 1.0
Fe Fe16 1 0.73564700 0.87886500 0.11693100 1.0
Fe Fe17 1 0.11604500 0.61738800 0.87986300 1.0
Fe Fe18 1 0.70628900 0.20733700 0.19166600 1.0
Fe Fe19 1 0.88050500 0.38010900 0.12016000 1.0
Fe Fe20 1 0.28805700 0.43316300 0.00051200 1.0
Fe Fe21 1 0.01769300 0.29152300 0.80988100 1.0
Fe Fe22 1 0.29098700 0.79289400 0.80737600 1.0
Fe Fe23 1 0.38168400 0.23660700 0.11877100 1.0
Fe Fe24 1 0.48411400 0.98103100 0.18959800 1.0
Fe Fe25 1 0.79238800 0.51962100 0.81015800 1.0
Fe Fe26 1 0.99893500 0.49992100 0.00082600 1.0
Fe Fe27 1 0.23732800 0.73700900 0.11912000 1.0
Fe Fe28 1 0.98395500 0.70579700 0.19080100 1.0
Fe Fe29 1 0.61818500 0.76217600 0.88011400 1.0
Fe Fe30 1 0.51489100 0.01820700 0.80930700 1.0
Fe Fe31 1 0.20859000 0.93228100 0.99818700 1.0
Fe Fe32 1 0.42998300 0.70881100 0.99832700 1.0
Fe Fe33 1 0.70828800 0.56530600 0.99908100 1.0
Fe Fe34 1 0.49810100 0.99858600 0.99891800 1.0
Fe Fe35 1 0.06614300 0.21064400 0.00098200 1.0
Fe Fe36 1 0.76138900 0.26257300 0.88212000 1.0
Fe Fe37 1 0.26149900 0.11940400 0.88045800 1.0
Ge Ge38 1 0.74831000 0.75187800 0.49834400 1.0
Ge Ge39 1 0.24971300 0.25304900 0.50083200 1.0
