Th2BeP3Ru4

高熵材料 HEA

MP-ID: mp-3294088 · Space group: Pmn2_1 (#31)

Materials Project API

Basic Information

Formula

Th2BeP3Ru4

MP-ID

mp-3294088

Elements

Sites

Density

10.0216

g/cm³

Volume

321.55

Å³

Cell a

7.5437

Cell b

4.1065

Cell c

10.3798

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmn2_1

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
14.52	6.1023	2.1	(1,0,1)
17.09	5.1899	2.2	(0,0,2)
20.77	4.2757	6.3	(1,0,2)
23.29	3.8186	18.9	(0,1,1)
23.59	3.7718	18.0	(2,0,0)
26.16	3.4069	13.8	(1,1,1)
28.38	3.1449	5.2	(1,0,3)
29.27	3.0512	13.0	(2,0,2)
30.17	2.9618	6.6	(1,1,2)
32.22	2.7779	22.6	(2,1,0)
33.39	2.6835	43.9	(2,1,1)
34.57	2.5949	5.4	(0,0,4)
35.97	2.4968	100.0	(1,1,3)
36.62	2.4538	23.9	(1,0,4)
36.69	2.4491	1.8	(2,1,2)
39.84	2.2629	33.4	(3,0,2)
42.27	2.1379	2.2	(2,0,4)
42.94	2.1064	2.9	(1,1,4)
43.07	2.1001	11.6	(3,1,1)
44.11	2.0533	27.1	(0,2,0)
44.54	2.0341	5.9	(3,0,3)
45.78	1.9819	3.5	(3,1,2)
47.98	1.8963	1.8	(2,1,4)
49.23	1.8509	1.7	(1,2,2)

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Energy Properties

Formation Energy/atom

-0.99855

eV/atom

Energy/atom

-28.99783

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.9978

eV/atom

Volume/atom

16.08

Å³

c/a Ratio

1.3760

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.300

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2799

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6407

J/mol·K

Ω Parameter

19.1279

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.972%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3758

smaller = more stable mixing

VEC

5.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.955

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkxs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294088

Reference Citation

The crystal structure and related material properties of Th2BeP3Ru4 were obtained from the Materials Project database (MP-ID: mp-3294088, 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_Th2BeP3Ru4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54365393
_cell_length_b   4.10652993
_cell_length_c   10.37977328
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2BeP3Ru4
_chemical_formula_sum   'Th4 Be2 P6 Ru8'
_cell_volume   321.54711432
_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
  Th  Th0  1  0.25899109  0.24999900  0.32718608  1.0
  Th  Th1  1  0.24100891  0.74999800  0.82718708  1.0
  Th  Th2  1  0.76014033  0.24999900  0.16963729  1.0
  Th  Th3  1  0.73985967  0.74999800  0.66963829  1.0
  Be  Be4  1  0.09624344  0.24999900  0.02908723  1.0
  Be  Be5  1  0.40375756  0.74999800  0.52908723  1.0
  P  P6  1  0.58233952  0.24999900  0.47322772  1.0
  P  P7  1  0.91766048  0.74999800  0.97322772  1.0
  P  P8  1  0.04648871  0.24999900  0.65676927  1.0
  P  P9  1  0.45351129  0.74999800  0.15676927  1.0
  P  P10  1  0.54033936  0.24999900  0.84185176  1.0
  P  P11  1  0.95966064  0.74999800  0.34185176  1.0
  Ru  Ru12  1  0.39270163  0.24999900  0.04564213  1.0
  Ru  Ru13  1  0.10729837  0.74999800  0.54564213  1.0
  Ru  Ru14  1  0.88303105  0.24999900  0.45431050  1.0
  Ru  Ru15  1  0.61696795  0.74999800  0.95431050  1.0
  Ru  Ru16  1  0.37236931  0.24999900  0.63760326  1.0
  Ru  Ru17  1  0.12762969  0.74999800  0.13760426  1.0
  Ru  Ru18  1  0.86979875  0.24999900  0.86468376  1.0
  Ru  Ru19  1  0.63020025  0.74999800  0.36468376  1.0

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