Ce7Ru3

传统材料 TRA

MP-ID: mp-31164 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Ce7Ru3

MP-ID

mp-31164

Elements

Sites

Density

8.6053

g/cm³

Volume

495.55

Å³

Cell a

9.6267

Cell b

9.6267

Cell c

6.1745

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
17.88	4.9618	3.6	(1,0,-1,1)
18.43	4.8134	5.3	(2,-1,-1,0)
25.79	3.4549	1.8	(2,0,-2,1)
28.32	3.1511	17.4	(3,-1,-2,0)
28.92	3.0872	3.0	(0,0,0,2)
30.89	2.8951	62.6	(1,0,-1,2)
31.88	2.8067	100.0	(3,-1,-2,1)
32.21	2.7790	20.1	(3,0,-3,0)
34.51	2.5986	12.4	(2,-1,-1,2)
35.42	2.5341	63.7	(3,0,-3,1)
36.21	2.4809	68.9	(2,0,-2,2)
37.37	2.4067	59.5	(4,-2,-2,0)
40.92	2.2052	9.6	(3,-1,-2,2)
41.71	2.1654	13.6	(4,-1,-3,1)
43.42	2.0842	3.1	(4,0,-4,0)
43.83	2.0654	8.5	(3,0,-3,2)
45.96	1.9748	10.8	(4,0,-4,1)
47.93	1.8981	1.1	(4,-2,-2,2)
49.38	1.8455	6.3	(2,0,-2,3)
49.92	1.8270	11.2	(5,-2,-3,1)
52.43	1.7451	12.9	(5,-1,-4,1)
53.01	1.7274	7.7	(4,0,-4,2)
53.15	1.7232	9.8	(3,-1,-2,3)
55.08	1.6674	1.5	(5,0,-5,0)

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Energy Properties

Formation Energy/atom

-0.27062

eV/atom

Energy/atom

-7.20881

eV/atom

Energy above Hull

0.0011

eV/atom

Uncorrected Energy

-7.2088

eV/atom

Volume/atom

24.78

Å³

c/a Ratio

0.6414

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.6876

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.700

Element Family

N/A

Solute Fraction

0.300

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.722

Family

Binary Alloy

Matrix Element

Ce · 0.700

Related Tasks

Related computation task IDs (3)

aaadnqiq aaadqxix aaaeftgu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31164

Reference Citation

The crystal structure and related material properties of Ce7Ru3 were obtained from the Materials Project database (MP-ID: mp-31164, 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_Ce7Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62669575
_cell_length_b   9.62669575
_cell_length_c   6.17445600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999827
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce7Ru3
_chemical_formula_sum   'Ce14 Ru6'
_cell_volume   495.54583662
_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
  Ce  Ce0  1  0.92579600  0.46289800  0.03588500  1.0
  Ce  Ce1  1  0.46289800  0.53710200  0.53588500  1.0
  Ce  Ce2  1  0.12586400  0.87413600  0.25714200  1.0
  Ce  Ce3  1  0.25172900  0.12586400  0.75714200  1.0
  Ce  Ce4  1  0.87413600  0.74827100  0.75714200  1.0
  Ce  Ce5  1  0.12586400  0.25172900  0.25714200  1.0
  Ce  Ce6  1  0.74827100  0.87413600  0.25714200  1.0
  Ce  Ce7  1  0.87413600  0.12586400  0.75714200  1.0
  Ce  Ce8  1  0.53710200  0.07420400  0.03588500  1.0
  Ce  Ce9  1  0.46289800  0.92579600  0.53588500  1.0
  Ce  Ce10  1  0.07420400  0.53710200  0.53588500  1.0
  Ce  Ce11  1  0.53710200  0.46289800  0.03588500  1.0
  Ce  Ce12  1  0.66666700  0.33333300  0.53843200  1.0
  Ce  Ce13  1  0.33333300  0.66666700  0.03843200  1.0
  Ru  Ru14  1  0.18179600  0.81820400  0.78716300  1.0
  Ru  Ru15  1  0.36359100  0.18179600  0.28716300  1.0
  Ru  Ru16  1  0.81820400  0.63640900  0.28716300  1.0
  Ru  Ru17  1  0.18179600  0.36359100  0.78716300  1.0
  Ru  Ru18  1  0.63640900  0.81820400  0.78716300  1.0
  Ru  Ru19  1  0.81820400  0.18179600  0.28716300  1.0

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