Pr2Fe17

传统材料 TRA

MP-ID: mp-880 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Pr2Fe17

MP-ID

mp-880

Elements

Sites

Density

7.6512

g/cm³

Volume

267.20

Å³

Cell a

6.4856

Cell b

6.4856

Cell c

6.4856

α Angle

83.03

β Angle

83.03

γ Angle

83.03

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
20.66	4.2987	2.7	(1,0,-1)
21.29	4.1742	1.4	(1,1,1)
24.95	3.5685	8.4	(1,1,-1)
27.88	3.1999	2.1	(0,0,2)
27.88	3.1999	4.2	(2,0,0)
29.84	2.9947	45.5	(2,1,0)
30.99	2.8859	11.0	(2,1,1)
32.61	2.7457	7.9	(2,0,-1)
34.96	2.5668	7.5	(2,1,-1)
36.19	2.4819	47.8	(2,-1,-1)
37.54	2.3960	32.5	(2,2,0)
37.90	2.3738	1.1	(2,1,2)
42.04	2.1494	77.8	(2,0,-2)
42.37	2.1333	20.2	(0,0,3)
42.37	2.1333	100.0	(2,2,-1)
43.23	2.0929	20.7	(3,1,0)
43.35	2.0871	40.1	(2,2,2)
43.55	2.0780	5.5	(1,1,3)
43.55	2.0780	11.0	(3,1,1)
47.59	1.9109	27.9	(3,1,-1)
48.49	1.8775	1.3	(2,1,3)
48.49	1.8775	2.6	(3,2,1)
48.67	1.8709	8.3	(3,2,0)
49.51	1.8412	3.2	(3,-1,-1)

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Energy Properties

Formation Energy/atom

0.05646

eV/atom

Energy/atom

-8.02677

eV/atom

Energy above Hull

0.0565

eV/atom

Uncorrected Energy

-8.0268

eV/atom

Volume/atom

14.06

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

40.2578

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.150660

μB/Å³

Elastic Properties

K_VRH

140.767

GPa

G_VRH

63.032

GPa

Young's Modulus E

164.537

GPa

Poisson Ratio ν

0.305

Pugh Ratio K/G

2.233

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-3.588

Lame λ

98.746

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.895

Element Family

N/A

Solute Fraction

0.105

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.738

Family

Fe-rich Alloy

Matrix Element

Fe · 0.895

Related Tasks

Related computation task IDs (5)

aaaddiav aaadncqu aaadsloh aaaeubzj aaafskkz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-880

Reference Citation

The crystal structure and related material properties of Pr2Fe17 were obtained from the Materials Project database (MP-ID: mp-880, 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_Pr2Fe17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48556275
_cell_length_b   6.48556275
_cell_length_c   6.48556346
_cell_angle_alpha   83.02989838
_cell_angle_beta   83.02989838
_cell_angle_gamma   83.02989568
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Fe17
_chemical_formula_sum   'Pr2 Fe17'
_cell_volume   267.20335308
_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  0.65897100  0.65897100  0.65897100  1.0
  Pr  Pr1  1  0.34102900  0.34102900  0.34102900  1.0
  Fe  Fe2  1  0.34113300  0.34113300  0.84620600  1.0
  Fe  Fe3  1  0.84620600  0.34113300  0.34113300  1.0
  Fe  Fe4  1  0.09611300  0.09611300  0.09611300  1.0
  Fe  Fe5  1  0.90388700  0.90388700  0.90388700  1.0
  Fe  Fe6  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe7  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe8  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe9  1  0.71154800  0.28845200  0.00000000  1.0
  Fe  Fe10  1  0.28845200  0.00000000  0.71154800  1.0
  Fe  Fe11  1  0.00000000  0.71154800  0.28845200  1.0
  Fe  Fe12  1  0.28845200  0.71154800  0.00000000  1.0
  Fe  Fe13  1  0.71154800  0.00000000  0.28845200  1.0
  Fe  Fe14  1  0.00000000  0.28845200  0.71154800  1.0
  Fe  Fe15  1  0.15379400  0.65886700  0.65886700  1.0
  Fe  Fe16  1  0.65886700  0.65886700  0.15379400  1.0
  Fe  Fe17  1  0.65886700  0.15379400  0.65886700  1.0
  Fe  Fe18  1  0.34113300  0.84620600  0.34113300  1.0

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