Nd2Pa3O10

高熵材料 HEA

MP-ID: mp-3292989 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Nd2Pa3O10

MP-ID

mp-3292989

Elements

Sites

Density

9.2620

g/cm³

Volume

204.67

Å³

Cell a

6.7044

Cell b

6.7044

Cell c

8.6034

α Angle

49.99

β Angle

49.99

γ Angle

48.21

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
14.50	6.1068	4.2	(0,0,1)
19.21	4.6200	5.0	(1,0,1)
20.45	4.3438	2.5	(1,1,0)
28.18	3.1664	100.0	(2,1,1)
28.30	3.1541	1.5	(2,1,2)
28.33	3.1506	98.7	(1,0,2)
32.65	2.7429	23.4	(1,1,-1)
32.70	2.7383	23.2	(1,-1,0)
32.87	2.7249	22.9	(2,2,3)
46.82	1.9404	17.0	(3,3,2)
46.88	1.9379	33.7	(2,0,-1)
47.05	1.9315	33.5	(3,1,3)
47.19	1.9259	16.5	(1,1,4)
55.48	1.6562	15.6	(3,2,0)
55.64	1.6519	15.5	(3,0,1)
55.72	1.6497	15.4	(2,-1,2)
55.73	1.6494	15.4	(1,0,-3)
55.77	1.6483	15.4	(4,3,4)
56.02	1.6416	7.6	(2,3,5)
56.02	1.6416	7.6	(3,2,5)
58.28	1.5832	10.1	(4,2,2)
58.60	1.5753	10.0	(2,0,4)
68.41	1.3714	5.2	(2,2,-2)
68.54	1.3692	5.3	(2,-2,0)

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Energy Properties

Formation Energy/atom

-3.97740

eV/atom

Energy/atom

-27.25269

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.2527

eV/atom

Volume/atom

13.64

Å³

c/a Ratio

1.2833

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1571

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.148%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9877

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7836

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjhl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292989

Reference Citation

The crystal structure and related material properties of Nd2Pa3O10 were obtained from the Materials Project database (MP-ID: mp-3292989, 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_Nd2Pa3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70435328
_cell_length_b   6.70435338
_cell_length_c   8.60340534
_cell_angle_alpha   49.98713403
_cell_angle_beta   49.98713567
_cell_angle_gamma   48.21367795
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Pa3O10
_chemical_formula_sum   'Nd2 Pa3 O10'
_cell_volume   204.66933933
_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
  Nd  Nd0  1  0.30109855  0.30109855  0.09762111  1.0
  Nd  Nd1  1  0.69890145  0.69890145  0.90237889  1.0
  Pa  Pa2  1  0.09897149  0.09897149  0.70167183  1.0
  Pa  Pa3  1  0.50000000  0.50000000  0.50000000  1.0
  Pa  Pa4  1  0.90102851  0.90102851  0.29832817  1.0
  O  O5  1  0.66387661  0.16134809  0.78105658  1.0
  O  O6  1  0.16134809  0.66387661  0.78105658  1.0
  O  O7  1  0.45783092  0.94315339  0.40730592  1.0
  O  O8  1  0.94315339  0.45783092  0.40730592  1.0
  O  O9  1  0.83865191  0.33612339  0.21894342  1.0
  O  O10  1  0.23229467  0.76770533  1.00000000  1.0
  O  O11  1  0.33612339  0.83865191  0.21894342  1.0
  O  O12  1  0.76770533  0.23229467  0.00000000  1.0
  O  O13  1  0.05684661  0.54216908  0.59269408  1.0
  O  O14  1  0.54216908  0.05684661  0.59269408  1.0

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