Lu5CrRuC7

高熵材料 HEA

MP-ID: mp-3293807 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Lu5CrRuC7

MP-ID

mp-3293807

Elements

Sites

Density

10.0571

g/cm³

Volume

183.60

Å³

Cell a

8.0136

Cell b

8.0136

Cell c

3.3678

α Angle

90.00

β Angle

90.00

γ Angle

121.90

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
13.01	6.8030	11.5	(1,0,-1,0)
22.20	4.0045	10.1	(2,-1,-1,0)
22.86	3.8909	12.1	(1,1,-2,0)
25.43	3.5028	18.1	(2,-2,0,0)
26.20	3.4015	2.5	(2,0,-2,0)
26.47	3.3678	12.0	(0,0,0,1)
29.43	3.0353	1.8	(1,-1,0,1)
29.60	3.0182	29.6	(1,0,-1,1)
34.00	2.6365	17.1	(3,-2,-1,0)
34.45	2.6033	78.1	(3,-1,-2,0)
34.81	2.5775	1.5	(2,-1,-1,1)
35.19	2.5506	34.6	(2,1,-3,0)
35.25	2.5464	86.6	(1,1,-2,1)
37.03	2.4277	100.0	(2,-2,0,1)
38.55	2.3352	4.5	(3,-3,0,0)
39.75	2.2677	7.7	(3,0,-3,0)
43.60	2.0760	5.7	(3,-2,-1,1)
43.96	2.0597	13.1	(3,-1,-2,1)
44.56	2.0333	2.1	(2,1,-3,1)
46.69	1.9455	13.2	(2,2,-4,0)
48.39	1.8810	20.4	(3,0,-3,1)
52.23	1.7514	13.0	(4,-4,0,0)
53.22	1.7211	6.6	(4,-2,-2,1)
54.49	1.6839	18.3	(0,0,0,2)

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Energy Properties

Formation Energy/atom

-0.50621

eV/atom

Energy/atom

-21.97249

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9725

eV/atom

Volume/atom

13.11

Å³

c/a Ratio

0.4203

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7612

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0913

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0731

J/mol·K

Ω Parameter

2.1489

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.574%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5939

smaller = more stable mixing

VEC

3.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.417

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7872

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkmx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293807

Reference Citation

The crystal structure and related material properties of Lu5CrRuC7 were obtained from the Materials Project database (MP-ID: mp-3293807, 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_Lu5CrRuC7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01356281
_cell_length_b   8.01356273
_cell_length_c   3.36780882
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.90405757
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu5CrRuC7
_chemical_formula_sum   'Lu5 Cr1 Ru1 C7'
_cell_volume   183.60004256
_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
  Lu  Lu0  1  0.34037039  0.07653098  0.50000000  1.0
  Lu  Lu1  1  0.65861089  0.92066307  0.50000000  1.0
  Lu  Lu2  1  0.07933693  0.34138911  0.50000000  1.0
  Lu  Lu3  1  0.92346902  0.65962961  0.50000000  1.0
  Lu  Lu4  1  0.49928112  0.50071888  0.00000000  1.0
  Cr  Cr5  1  0.71055924  0.28944076  0.00000000  1.0
  Ru  Ru6  1  0.28550836  0.71449164  0.00000000  1.0
  C  C7  1  0.17301609  0.17238779  0.00000000  1.0
  C  C8  1  0.82761221  0.82698391  0.00000000  1.0
  C  C9  1  0.00022102  0.99977898  0.00000000  1.0
  C  C10  1  0.37636377  0.62363623  0.50000000  1.0
  C  C11  1  0.62462122  0.37537878  0.50000000  1.0
  C  C12  1  0.51512161  0.01408988  0.00000000  1.0
  C  C13  1  0.98591012  0.48487839  0.00000000  1.0

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