Ce2Fe17

传统材料 TRA

MP-ID: mp-654 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ce2Fe17

MP-ID

mp-654

Elements

Sites

Density

7.8937

g/cm³

Volume

258.66

Å³

Cell a

6.4314

Cell b

6.4314

Cell c

6.4314

α Angle

81.85

β Angle

81.85

γ Angle

81.85

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
21.09	4.2130	1.7	(1,0,-1)
21.12	4.2068	1.3	(1,1,1)
25.41	3.5050	4.3	(1,-1,1)
25.41	3.5050	2.1	(1,1,-1)
28.25	3.1586	1.5	(2,0,0)
28.25	3.1586	3.1	(0,2,0)
30.02	2.9769	41.4	(2,1,0)
30.88	2.8960	3.9	(2,1,1)
30.88	2.8960	7.8	(1,2,1)
33.25	2.6945	1.7	(2,0,-1)
33.25	2.6945	3.5	(1,0,-2)
35.52	2.5272	4.9	(2,1,-1)
36.96	2.4324	47.8	(2,-1,-1)
37.69	2.3866	29.7	(2,2,0)
37.71	2.3854	1.8	(2,2,1)
42.93	2.1065	69.7	(2,0,-2)
42.95	2.1057	100.0	(3,0,0)
42.95	2.1057	20.1	(0,0,3)
43.00	2.1034	39.9	(2,2,2)
43.59	2.0765	6.3	(3,1,0)
43.59	2.0765	12.6	(1,3,0)
43.60	2.0758	9.7	(3,1,1)
43.60	2.0758	4.8	(1,1,3)
48.32	1.8836	13.9	(3,1,-1)

Get direct link

Energy Properties

Formation Energy/atom

0.01578

eV/atom

Energy/atom

-8.18760

eV/atom

Energy above Hull

0.0412

eV/atom

Uncorrected Energy

-8.1876

eV/atom

Volume/atom

13.61

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

36.5703

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.141380

μB/Å³

Elastic Properties

Elastic data not available

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

0.873

Family

Fe-rich Alloy

Matrix Element

Fe · 0.895

Related Tasks

Related computation task IDs (5)

aaadmvjn aaadsaor aaaecfwu aaaeunsi aaafiwct

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-654

Reference Citation

The crystal structure and related material properties of Ce2Fe17 were obtained from the Materials Project database (MP-ID: mp-654, 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_Ce2Fe17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43143158
_cell_length_b   6.43143085
_cell_length_c   6.43143070
_cell_angle_alpha   81.84911513
_cell_angle_beta   81.84911524
_cell_angle_gamma   81.84911733
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Fe17
_chemical_formula_sum   'Ce2 Fe17'
_cell_volume   258.66013673
_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
  Ce  Ce0  1  0.65824600  0.65824600  0.65824600  1.0
  Ce  Ce1  1  0.34175400  0.34175400  0.34175400  1.0
  Fe  Fe2  1  0.34213600  0.34213600  0.84368500  1.0
  Fe  Fe3  1  0.34213600  0.84368500  0.34213600  1.0
  Fe  Fe4  1  0.09521800  0.09521800  0.09521800  1.0
  Fe  Fe5  1  0.90478200  0.90478200  0.90478200  1.0
  Fe  Fe6  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe7  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe8  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe9  1  0.29588200  0.70411800  0.00000000  1.0
  Fe  Fe10  1  0.00000000  0.29588200  0.70411800  1.0
  Fe  Fe11  1  0.70411800  0.00000000  0.29588200  1.0
  Fe  Fe12  1  0.70411800  0.29588200  0.00000000  1.0
  Fe  Fe13  1  0.00000000  0.70411800  0.29588200  1.0
  Fe  Fe14  1  0.29588200  0.00000000  0.70411800  1.0
  Fe  Fe15  1  0.65786400  0.15631500  0.65786400  1.0
  Fe  Fe16  1  0.65786400  0.65786400  0.15631500  1.0
  Fe  Fe17  1  0.15631500  0.65786400  0.65786400  1.0
  Fe  Fe18  1  0.84368500  0.34213600  0.34213600  1.0

Get direct link