Ho9Th(PPb3)2

高熵材料 HEA

MP-ID: mp-3295901 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ho9Th(PPb3)2

MP-ID

mp-3295901

Elements

Sites

Density

10.2967

g/cm³

Volume

487.29

Å³

Cell a

9.0977

Cell b

9.0977

Cell c

6.7987

α Angle

90.00

β Angle

90.00

γ Angle

120.01

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
11.23	7.8792	1.2	(1,-1,0,0)
11.23	7.8782	3.2	(0,1,-1,0)
11.23	7.8782	3.2	(1,0,-1,0)
19.51	4.5488	1.1	(2,-1,-1,0)
19.52	4.5483	1.2	(1,1,-2,0)
22.57	3.9396	1.1	(2,-2,0,0)
23.53	3.7807	5.3	(2,-1,-1,1)
23.53	3.7803	5.6	(1,1,-2,1)
26.22	3.3994	64.5	(0,0,0,2)
28.60	3.1213	8.2	(1,-1,0,2)
28.60	3.1212	13.4	(1,0,-1,2)
30.01	2.9780	19.4	(3,-2,-1,0)
30.01	2.9778	25.7	(3,-1,-2,0)
30.01	2.9776	18.2	(2,1,-3,0)
32.83	2.7278	100.0	(3,-2,-1,1)
32.83	2.7277	96.6	(3,-1,-2,1)
32.84	2.7275	99.9	(2,1,-3,1)
32.89	2.7230	69.6	(1,-2,1,2)
32.89	2.7230	69.6	(2,-1,-1,2)
32.89	2.7229	76.8	(1,1,-2,2)
34.14	2.6264	33.5	(3,-3,0,0)
34.14	2.6261	66.6	(3,0,-3,0)
34.86	2.5737	13.0	(2,-2,0,2)
34.86	2.5736	15.4	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.97494

eV/atom

Energy/atom

-41.25951

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.2595

eV/atom

Volume/atom

27.07

Å³

c/a Ratio

0.7473

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0269

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

2.7680

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.233%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5275

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.095

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnpl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295901

Reference Citation

The crystal structure and related material properties of Ho9Th(PPb3)2 were obtained from the Materials Project database (MP-ID: mp-3295901, 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_Ho9Th(PPb3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09768406
_cell_length_b   9.09768478
_cell_length_c   6.79871318
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00817111
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho9Th(PPb3)2
_chemical_formula_sum   'Ho9 Th1 P2 Pb6'
_cell_volume   487.28531414
_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
  Ho  Ho0  1  0.23787765  0.00028593  0.75000000  1.0
  Ho  Ho1  1  0.00028593  0.23787765  0.75000000  1.0
  Ho  Ho2  1  0.23873452  0.23873452  0.25000000  1.0
  Ho  Ho3  1  0.76300784  0.00127198  0.25000000  1.0
  Ho  Ho4  1  0.00127198  0.76300784  0.25000000  1.0
  Ho  Ho5  1  0.66614062  0.33292614  0.00107200  1.0
  Ho  Ho6  1  0.33292614  0.66614062  0.00107200  1.0
  Ho  Ho7  1  0.33292614  0.66614062  0.49892800  1.0
  Ho  Ho8  1  0.66614062  0.33292614  0.49892800  1.0
  Th  Th9  1  0.76002684  0.76002684  0.75000000  1.0
  P  P10  1  0.00238500  0.00238500  0.00242899  1.0
  P  P11  1  0.00238500  0.00238500  0.49757101  1.0
  Pb  Pb12  1  0.39480429  0.39480429  0.75000000  1.0
  Pb  Pb13  1  0.59698566  0.00370974  0.75000000  1.0
  Pb  Pb14  1  0.00370974  0.59698566  0.75000000  1.0
  Pb  Pb15  1  0.60015405  0.60015405  0.25000000  1.0
  Pb  Pb16  1  0.40030794  0.99993006  0.25000000  1.0
  Pb  Pb17  1  0.99993006  0.40030794  0.25000000  1.0

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