La2Th3P12Ru19

高熵材料 HEA

MP-ID: mp-3293421 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

La2Th3P12Ru19

MP-ID

mp-3293421

Elements

Sites

Density

9.8010

g/cm³

Volume

553.33

Å³

Cell a

12.6031

Cell b

12.6031

Cell c

4.0212

α Angle

90.00

β Angle

90.00

γ Angle

119.97

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
8.10	10.9183	5.4	(1,0,-1,0)
14.05	6.3016	1.8	(2,-1,-1,0)
16.24	5.4592	2.3	(2,0,-2,0)
21.53	4.1273	1.1	(2,1,-3,0)
23.58	3.7734	4.6	(1,0,-1,1)
23.58	3.7732	3.0	(1,-1,0,1)
24.47	3.6376	1.3	(3,-3,0,0)
26.29	3.3903	4.8	(1,1,-2,1)
26.29	3.3898	8.7	(2,-1,-1,1)
27.56	3.2371	1.4	(2,-2,0,1)
28.31	3.1524	9.4	(2,2,-4,0)
28.33	3.1508	17.2	(4,-2,-2,0)
29.50	3.0277	1.4	(4,-1,-3,0)
29.51	3.0268	1.2	(4,-3,-1,0)
31.05	2.8802	2.8	(2,1,-3,1)
31.06	2.8797	2.2	(3,-1,-2,1)
33.20	2.6984	10.3	(3,0,-3,1)
33.21	2.6976	2.6	(3,-3,0,1)
35.84	2.5052	2.1	(3,2,-5,0)
35.86	2.5042	4.1	(5,-2,-3,0)
35.87	2.5038	3.6	(5,-3,-2,0)
36.21	2.4809	49.6	(2,2,-4,1)
36.22	2.4801	100.0	(4,-2,-2,1)
37.17	2.4192	14.3	(3,1,-4,1)

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Energy Properties

Formation Energy/atom

-0.93164

eV/atom

Energy/atom

-25.12626

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1263

eV/atom

Volume/atom

15.37

Å³

c/a Ratio

0.3191

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.528

Element Family

4d-TM

Solute Fraction

0.472

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0711

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9055

J/mol·K

Ω Parameter

2.9557

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.991%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3396

smaller = more stable mixing

VEC

6.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.195

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7727

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjyb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293421

Reference Citation

The crystal structure and related material properties of La2Th3P12Ru19 were obtained from the Materials Project database (MP-ID: mp-3293421, 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_La2Th3P12Ru19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.60313043
_cell_length_b   12.60313017
_cell_length_c   4.02116827
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.96665195
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Th3P12Ru19
_chemical_formula_sum   'La2 Th3 P12 Ru19'
_cell_volume   553.33172617
_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  0.81380632  0.99982659  0.50000000  1.0
  La  La1  1  0.99982659  0.81380632  0.50000000  1.0
  Th  Th2  1  0.18468242  0.18468242  0.50000000  1.0
  Th  Th3  1  0.33338520  0.66631840  0.00000000  1.0
  Th  Th4  1  0.66631840  0.33338520  0.00000000  1.0
  P  P5  1  0.81018960  0.81018960  0.00000000  1.0
  P  P6  1  0.18865998  0.99932452  0.00000000  1.0
  P  P7  1  0.99932452  0.18865998  0.00000000  1.0
  P  P8  1  0.17146174  0.47468016  0.50000000  1.0
  P  P9  1  0.52560498  0.69777235  0.50000000  1.0
  P  P10  1  0.30239997  0.82802855  0.50000000  1.0
  P  P11  1  0.69777235  0.52560498  0.50000000  1.0
  P  P12  1  0.82802855  0.30239997  0.50000000  1.0
  P  P13  1  0.47468016  0.17146174  0.50000000  1.0
  P  P14  1  0.37561946  0.37561946  0.00000000  1.0
  P  P15  1  0.62371617  0.00035698  0.00000000  1.0
  P  P16  1  0.00035698  0.62371617  0.00000000  1.0
  Ru  Ru17  1  0.55406901  0.55406901  0.00000000  1.0
  Ru  Ru18  1  0.44570053  0.00191832  0.00000000  1.0
  Ru  Ru19  1  0.00191832  0.44570053  0.00000000  1.0
  Ru  Ru20  1  0.71416087  0.71416087  0.50000000  1.0
  Ru  Ru21  1  0.28577449  0.00111586  0.50000000  1.0
  Ru  Ru22  1  0.00111586  0.28577449  0.50000000  1.0
  Ru  Ru23  1  0.18491870  0.37692521  0.00000000  1.0
  Ru  Ru24  1  0.61960566  0.80496147  0.00000000  1.0
  Ru  Ru25  1  0.19578082  0.81548911  0.00000000  1.0
  Ru  Ru26  1  0.80496147  0.61960566  0.00000000  1.0
  Ru  Ru27  1  0.81548911  0.19578082  0.00000000  1.0
  Ru  Ru28  1  0.37692521  0.18491870  0.00000000  1.0
  Ru  Ru29  1  0.36857471  0.49464428  0.50000000  1.0
  Ru  Ru30  1  0.50471971  0.87484016  0.50000000  1.0
  Ru  Ru31  1  0.12612985  0.63119745  0.50000000  1.0
  Ru  Ru32  1  0.87484016  0.50471971  0.50000000  1.0
  Ru  Ru33  1  0.63119745  0.12612985  0.50000000  1.0
  Ru  Ru34  1  0.49464428  0.36857471  0.50000000  1.0
  Ru  Ru35  1  0.00364039  0.00364039  0.00000000  1.0

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