Ce2Tm3Ru2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295857 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ce2Tm3Ru2

MP-ID

mp-3295857

Elements

Sites

Density

9.1795

g/cm³

Volume

357.88

Å³

Cell a

6.3479

Cell b

6.9659

Cell c

8.7351

α Angle

95.59

β Angle

111.31

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
14.99	5.9097	4.9	(1,0,-1)
20.12	4.4136	19.7	(1,-1,-1)
25.72	3.4638	11.6	(0,2,0)
26.07	3.4180	7.7	(1,-1,-2)
26.92	3.3122	1.2	(0,2,-1)
28.11	3.1739	1.9	(2,0,-1)
29.08	3.0704	9.9	(0,2,1)
29.39	3.0394	35.7	(1,-2,0)
30.25	2.9549	3.8	(2,0,-2)
30.41	2.9398	6.4	(1,-2,-1)
30.99	2.8855	80.3	(2,1,-1)
31.01	2.8840	100.0	(1,0,-3)
32.21	2.7790	18.9	(0,2,-2)
32.45	2.7595	16.8	(1,-2,1)
32.45	2.7595	16.8	(1,2,-2)
32.49	2.7562	16.7	(2,-1,0)
32.50	2.7551	33.6	(1,1,-3)
33.21	2.6978	8.7	(0,0,3)
33.42	2.6813	23.6	(2,-1,-2)
34.79	2.5786	47.1	(1,-1,-3)
35.18	2.5507	31.3	(1,-2,-2)
35.84	2.5052	26.8	(0,2,2)
35.96	2.4974	29.0	(2,0,-3)
37.48	2.3993	13.8	(2,1,-3)

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Energy Properties

Formation Energy/atom

-0.41464

eV/atom

Energy/atom

-31.54227

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.5423

eV/atom

Volume/atom

25.56

Å³

c/a Ratio

1.3761

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.4264

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

1.6919

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.487%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4558

smaller = more stable mixing

VEC

8.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.698

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnnt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295857

Reference Citation

The crystal structure and related material properties of Ce2Tm3Ru2 were obtained from the Materials Project database (MP-ID: mp-3295857, 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_Ce2Tm3Ru2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34787763
_cell_length_b   6.96585134
_cell_length_c   8.73506653
_cell_angle_alpha   95.59107554
_cell_angle_beta   111.30644533
_cell_angle_gamma   90.00000203
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2Tm3Ru2
_chemical_formula_sum   'Ce4 Tm6 Ru4'
_cell_volume   357.87726163
_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  0.78619363  0.09891208  0.80873259  1.0
  Ce  Ce1  1  0.97746105  0.40108792  0.19126741  1.0
  Ce  Ce2  1  0.21380637  0.90108792  0.19126741  1.0
  Ce  Ce3  1  0.02253895  0.59891208  0.80873259  1.0
  Tm  Tm4  1  0.20852769  0.18416577  0.56860112  1.0
  Tm  Tm5  1  0.63992658  0.31583423  0.43139888  1.0
  Tm  Tm6  1  0.79147231  0.81583423  0.43139888  1.0
  Tm  Tm7  1  0.36007342  0.68416577  0.56860112  1.0
  Tm  Tm8  1  0.41947867  0.25000000  0.00000000  1.0
  Tm  Tm9  1  0.58052133  0.75000000  1.00000000  1.0
  Ru  Ru10  1  0.62291429  0.40572839  0.77601540  1.0
  Ru  Ru11  1  0.84689789  0.09427161  0.22398460  1.0
  Ru  Ru12  1  0.37708571  0.59427161  0.22398460  1.0
  Ru  Ru13  1  0.15310211  0.90572839  0.77601540  1.0

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