Sm2TcP4Rh5

高熵材料 HEA

MP-ID: mp-3295653 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Sm2TcP4Rh5

MP-ID

mp-3295653

Elements

Sites

Density

9.2078

g/cm³

Volume

561.12

Å³

Cell a

3.9526

Cell b

11.1620

Cell c

12.7184

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

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
6.95	12.7184	1.6	(0,0,1)
23.88	3.7259	1.5	(1,1,0)
24.90	3.5756	1.4	(1,1,1)
26.55	3.3570	2.0	(1,0,2)
27.78	3.2114	13.6	(0,3,2)
28.06	3.1796	7.5	(0,0,4)
28.55	3.1266	7.1	(1,2,1)
30.93	2.8910	1.4	(1,0,3)
31.09	2.8767	1.3	(1,2,2)
31.98	2.7987	2.5	(1,1,3)
32.01	2.7964	2.5	(0,3,3)
32.07	2.7905	1.7	(0,4,0)
32.86	2.7257	2.2	(0,4,1)
33.83	2.6497	2.0	(1,3,1)
34.95	2.5670	3.0	(1,2,3)
35.12	2.5553	3.8	(0,4,2)
35.28	2.5437	1.7	(0,0,5)
36.03	2.4924	100.0	(1,3,2)
36.22	2.4801	1.5	(0,1,5)
36.26	2.4775	40.7	(1,0,4)
37.17	2.4186	10.5	(1,1,4)
37.20	2.4172	3.8	(0,3,4)
38.63	2.3309	2.4	(0,4,3)
38.91	2.3146	11.5	(0,2,5)

Get direct link

Energy Properties

Formation Energy/atom

-1.16284

eV/atom

Energy/atom

-21.33950

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.3395

eV/atom

Volume/atom

15.59

Å³

c/a Ratio

3.2177

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0054

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

Rh · 0.417

Element Family

4d-TM

Solute Fraction

0.583

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2367

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2818

J/mol·K

Ω Parameter

1.6364

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.579%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3990

smaller = more stable mixing

VEC

6.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

9.202

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8921

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnfx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295653

Reference Citation

The crystal structure and related material properties of Sm2TcP4Rh5 were obtained from the Materials Project database (MP-ID: mp-3295653, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sm2TcP4Rh5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95257907
_cell_length_b   11.16200750
_cell_length_c   12.71836101
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2TcP4Rh5
_chemical_formula_sum   'Sm6 Tc3 P12 Rh15'
_cell_volume   561.11777285
_cell_formula_units_Z   3
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
  Sm  Sm0  1  0.00000000  0.50000000  0.52074967  1.0
  Sm  Sm1  1  0.50000000  0.00000000  0.47870484  1.0
  Sm  Sm2  1  0.50000000  0.81497915  0.20357992  1.0
  Sm  Sm3  1  0.50000000  0.18502085  0.20357992  1.0
  Sm  Sm4  1  0.00000000  0.68218598  0.79662783  1.0
  Sm  Sm5  1  0.00000000  0.31781402  0.79662783  1.0
  Tc  Tc6  1  0.50000000  0.50000000  0.15744149  1.0
  Tc  Tc7  1  0.00000000  0.00000000  0.84141559  1.0
  Tc  Tc8  1  0.00000000  0.50000000  0.98886617  1.0
  P  P9  1  0.50000000  0.50000000  0.88029155  1.0
  P  P10  1  0.00000000  0.00000000  0.12257794  1.0
  P  P11  1  0.50000000  0.50000000  0.34010987  1.0
  P  P12  1  0.00000000  0.00000000  0.65762755  1.0
  P  P13  1  0.50000000  0.31165568  0.61778740  1.0
  P  P14  1  0.50000000  0.68834432  0.61778740  1.0
  P  P15  1  0.00000000  0.18739219  0.38230217  1.0
  P  P16  1  0.00000000  0.81260781  0.38230217  1.0
  P  P17  1  0.50000000  0.84866357  0.89103935  1.0
  P  P18  1  0.50000000  0.15133643  0.89103935  1.0
  P  P19  1  0.00000000  0.64962985  0.10725818  1.0
  P  P20  1  0.00000000  0.35037015  0.10725818  1.0
  Rh  Rh21  1  0.50000000  0.50000000  0.69648274  1.0
  Rh  Rh22  1  0.00000000  0.00000000  0.30156885  1.0
  Rh  Rh23  1  0.50000000  0.00000000  0.01093603  1.0
  Rh  Rh24  1  0.50000000  0.32836514  0.98611020  1.0
  Rh  Rh25  1  0.50000000  0.67163486  0.98611020  1.0
  Rh  Rh26  1  0.00000000  0.16639174  0.01443747  1.0
  Rh  Rh27  1  0.00000000  0.83360826  0.01443747  1.0
  Rh  Rh28  1  0.50000000  0.29377577  0.43146110  1.0
  Rh  Rh29  1  0.50000000  0.70622423  0.43146110  1.0
  Rh  Rh30  1  0.00000000  0.20628910  0.57013861  1.0
  Rh  Rh31  1  0.00000000  0.79371090  0.57013861  1.0
  Rh  Rh32  1  0.50000000  0.87694041  0.71100737  1.0
  Rh  Rh33  1  0.50000000  0.12305959  0.71100737  1.0
  Rh  Rh34  1  0.00000000  0.62384872  0.28986525  1.0
  Rh  Rh35  1  0.00000000  0.37615128  0.28986525  1.0

Get direct link