Ce3Ru

Traditional Materials TRA

MP-ID: mp-672261 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Ce3Ru

MP-ID

mp-672261

Elements

Sites

Density

8.3495

g/cm³

Volume

414.79

Å³

Cell a

6.0989

Cell b

6.9675

Cell c

9.7613

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
18.18	4.8806	3.0	(0,0,2)
19.34	4.5891	14.4	(1,1,0)
21.40	4.1530	11.5	(1,1,1)
26.66	3.3433	17.8	(1,1,2)
27.18	3.2810	4.7	(0,2,1)
29.29	3.0495	4.6	(2,0,0)
29.53	3.0250	13.6	(1,2,0)
30.95	2.8895	47.5	(1,2,1)
31.16	2.8708	85.5	(1,0,3)
31.55	2.8355	44.5	(0,2,2)
32.04	2.7936	39.7	(2,1,0)
33.36	2.6858	91.5	(2,1,1)
33.77	2.6543	79.6	(1,1,3)
34.69	2.5862	8.3	(2,0,2)
34.89	2.5712	100.0	(1,2,2)
36.83	2.4403	25.3	(0,0,4)
37.08	2.4245	48.8	(2,1,2)
37.83	2.3779	40.6	(0,2,3)
40.38	2.2337	17.0	(2,2,1)
41.61	2.1704	42.3	(1,3,0)
42.66	2.1196	3.3	(2,1,3)
42.68	2.1187	10.1	(1,3,1)
43.59	2.0765	7.0	(2,2,2)
45.38	1.9987	3.3	(0,2,4)

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Energy Properties

Formation Energy/atom

-0.19672

eV/atom

Energy/atom

-6.96804

eV/atom

Energy above Hull

0.0297

eV/atom

Uncorrected Energy

-6.9680

eV/atom

Volume/atom

25.92

Å³

c/a Ratio

1.6005

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0546

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.702

Family

Binary Alloy

Matrix Element

Ce · 0.750

Related Tasks

Related computation task IDs (3)

aaadclgk aaadpfat aaadtayv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672261

Reference Citation

The crystal structure and related material properties of Ce3Ru were obtained from the Materials Project database (MP-ID: mp-672261, 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…

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Raw CIF Data

# generated using pymatgen
data_Ce3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09889500
_cell_length_b   6.96746300
_cell_length_c   9.76127900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Ru
_chemical_formula_sum   'Ce12 Ru4'
_cell_volume   414.79408408
_cell_formula_units_Z   4
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  0.65617300  0.16535800  0.05871100  1.0
  Ce  Ce1  1  0.34739900  0.54171800  0.25000000  1.0
  Ce  Ce2  1  0.84382700  0.66535800  0.05871100  1.0
  Ce  Ce3  1  0.15617300  0.33464200  0.94128900  1.0
  Ce  Ce4  1  0.34382700  0.83464200  0.94128900  1.0
  Ce  Ce5  1  0.65260100  0.45828200  0.75000000  1.0
  Ce  Ce6  1  0.84739900  0.95828200  0.75000000  1.0
  Ce  Ce7  1  0.34382700  0.83464200  0.55871100  1.0
  Ce  Ce8  1  0.15617300  0.33464200  0.55871100  1.0
  Ce  Ce9  1  0.84382700  0.66535800  0.44128900  1.0
  Ce  Ce10  1  0.15260100  0.04171800  0.25000000  1.0
  Ce  Ce11  1  0.65617300  0.16535800  0.44128900  1.0
  Ru  Ru12  1  0.93343800  0.36260400  0.25000000  1.0
  Ru  Ru13  1  0.43343800  0.13739600  0.75000000  1.0
  Ru  Ru14  1  0.56656200  0.86260400  0.25000000  1.0
  Ru  Ru15  1  0.06656200  0.63739600  0.75000000  1.0

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