La3Th11OsRu5

高熵材料 HEA

MP-ID: mp-3296052 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

La3Th11OsRu5

MP-ID

mp-3296052

Elements

Sites

Density

11.0591

g/cm³

Volume

550.26

Å³

Cell a

9.8818

Cell b

9.9874

Cell c

6.4430

α Angle

89.57

β Angle

90.30

γ Angle

120.07

Space Group

Point Group

Crystal System

Triclinic

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
10.24	8.6427	15.7	(0,1,0)
10.28	8.6060	9.7	(1,-1,0)
10.34	8.5514	8.3	(1,0,0)
13.74	6.4429	3.8	(0,0,1)
17.12	5.1797	5.0	(0,1,1)
17.13	5.1760	14.1	(1,-1,-1)
17.22	5.1499	13.8	(1,0,-1)
17.25	5.1417	5.4	(1,0,1)
17.25	5.1395	2.7	(1,-1,1)
17.76	4.9935	17.0	(1,-2,0)
17.88	4.9615	5.2	(1,1,0)
17.95	4.9407	2.3	(2,-1,0)
20.55	4.3214	2.0	(0,2,0)
20.64	4.3030	4.5	(2,-2,0)
20.77	4.2757	2.1	(2,0,0)
22.44	3.9614	1.7	(1,-2,-1)
22.59	3.9354	2.7	(1,1,1)
22.62	3.9305	1.5	(2,-1,-1)
24.74	3.5984	9.6	(0,2,1)
24.80	3.5906	6.9	(2,-2,-1)
24.88	3.5794	6.5	(0,2,-1)
24.97	3.5662	8.7	(2,-2,1)
24.98	3.5653	11.7	(2,0,-1)
25.01	3.5599	5.5	(2,0,1)

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Energy Properties

Formation Energy/atom

-0.39662

eV/atom

Energy/atom

-54.27512

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-54.2751

eV/atom

Volume/atom

27.51

Å³

c/a Ratio

0.6520

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0631

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.550

Element Family

Actinide

Solute Fraction

0.450

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1097

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2264

J/mol·K

Ω Parameter

4.1300

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.685%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4375

smaller = more stable mixing

VEC

3.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.824

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8005

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnvg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296052

Reference Citation

The crystal structure and related material properties of La3Th11OsRu5 were obtained from the Materials Project database (MP-ID: mp-3296052, 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_La3Th11OsRu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.88175018
_cell_length_b   9.98740914
_cell_length_c   6.44304070
_cell_angle_alpha   89.56590418
_cell_angle_beta   90.29997436
_cell_angle_gamma   120.07433531
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Th11OsRu5
_chemical_formula_sum   'La3 Th11 Os1 Ru5'
_cell_volume   550.26178936
_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
  La  La0  1  0.46283499  0.53748384  0.30135071  1.0
  La  La1  1  0.07144851  0.53623397  0.30341838  1.0
  La  La2  1  0.92640947  0.46111546  0.80241138  1.0
  Th  Th3  1  0.24899899  0.12406923  0.50641070  1.0
  Th  Th4  1  0.54003122  0.07869825  0.80366944  1.0
  Th  Th5  1  0.74942790  0.87562822  0.00573802  1.0
  Th  Th6  1  0.66472876  0.33275831  0.27667493  1.0
  Th  Th7  1  0.12550380  0.87622838  0.00536105  1.0
  Th  Th8  1  0.46351624  0.92587974  0.30561351  1.0
  Th  Th9  1  0.53721021  0.46041906  0.80394480  1.0
  Th  Th10  1  0.87590026  0.12300374  0.50569643  1.0
  Th  Th11  1  0.12423318  0.24780883  0.00159379  1.0
  Th  Th12  1  0.87436154  0.75005743  0.50493956  1.0
  Th  Th13  1  0.33623124  0.67044033  0.77659001  1.0
  Os  Os14  1  0.81132544  0.63042343  0.04996039  1.0
  Ru  Ru15  1  0.80830815  0.17546089  0.04574984  1.0
  Ru  Ru16  1  0.63171955  0.82380070  0.54775318  1.0
  Ru  Ru17  1  0.37136905  0.18482608  0.03860261  1.0
  Ru  Ru18  1  0.18241764  0.35968431  0.55275173  1.0
  Ru  Ru19  1  0.19402486  0.82598079  0.54576553  1.0

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