NaPr5(PaH12)2

高熵材料 HEA

MP-ID: mp-3293629 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

NaPr5(PaH12)2

MP-ID

mp-3293629

Elements

Sites

Density

6.2159

g/cm³

Volume

324.26

Å³

Cell a

6.8469

Cell b

6.8818

Cell c

6.8818

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4m2

Point Group

-42m

Crystal System

Tetragonal

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
12.86	6.8818	5.1	(0,1,0)
12.93	6.8469	2.3	(1,0,0)
18.23	4.8661	15.6	(0,1,1)
18.28	4.8538	14.8	(1,1,0)
22.41	3.9664	3.1	(1,1,1)
25.89	3.4409	29.9	(0,2,0)
26.03	3.4234	28.2	(2,0,0)
29.01	3.0776	24.3	(0,2,1)
29.04	3.0745	39.4	(1,2,0)
29.13	3.0651	23.0	(2,1,0)
31.88	2.8071	100.0	(1,2,1)
31.96	2.7999	35.8	(2,1,1)
37.04	2.4269	4.8	(2,2,0)
39.37	2.2887	1.6	(2,2,1)
41.50	2.1762	3.6	(0,3,1)
41.52	2.1751	2.3	(1,3,0)
41.69	2.1663	1.8	(3,1,0)
43.64	2.0740	1.1	(1,3,1)
45.75	1.9832	2.5	(2,2,2)
47.65	1.9087	6.2	(0,3,2)
47.72	1.9057	6.9	(2,3,0)
47.82	1.9019	10.6	(3,2,0)
49.58	1.8386	32.2	(1,3,2)
49.64	1.8366	20.6	(2,3,1)

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Energy Properties

Formation Energy/atom

-0.54842

eV/atom

Energy/atom

-12.64901

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.6490

eV/atom

Volume/atom

10.13

Å³

c/a Ratio

1.0051

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4592

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7874

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5464

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

106.313%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4440

smaller = more stable mixing

VEC

1.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5680

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkgb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293629

Reference Citation

The crystal structure and related material properties of NaPr5(PaH12)2 were obtained from the Materials Project database (MP-ID: mp-3293629, 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_NaPr5(PaH12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84684960
_cell_length_b   6.88174902
_cell_length_c   6.88174902
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaPr5(PaH12)2
_chemical_formula_sum   'Na1 Pr5 Pa2 H24'
_cell_volume   324.25631847
_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
  Na  Na0  1  0.25000000  0.00000000  0.50000000  1.0
  Pr  Pr1  1  0.75000000  0.00000000  0.50000000  1.0
  Pr  Pr2  1  0.00302296  0.50000000  0.25275582  1.0
  Pr  Pr3  1  0.00302296  0.50000000  0.74724418  1.0
  Pr  Pr4  1  0.49697704  0.75275582  0.00000000  1.0
  Pr  Pr5  1  0.49697704  0.24724418  0.00000000  1.0
  Pa  Pa6  1  0.99981648  0.00000000  0.00000000  1.0
  Pa  Pa7  1  0.50018352  0.50000000  0.50000000  1.0
  H  H8  1  0.98712748  0.15252493  0.28028862  1.0
  H  H9  1  0.51287252  0.21971138  0.65252493  1.0
  H  H10  1  0.51287252  0.78028862  0.34747507  1.0
  H  H11  1  0.79308504  0.65126175  0.50000000  1.0
  H  H12  1  0.21011688  0.64935894  0.50000000  1.0
  H  H13  1  0.34850789  0.50000000  0.79039542  1.0
  H  H14  1  0.65211178  0.50000000  0.78905330  1.0
  H  H15  1  0.28988312  0.00000000  0.14935894  1.0
  H  H16  1  0.15149211  0.29039542  0.00000000  1.0
  H  H17  1  0.84788822  0.71094670  0.00000000  1.0
  H  H18  1  0.28988312  0.00000000  0.85064106  1.0
  H  H19  1  0.84788822  0.28905330  0.00000000  1.0
  H  H20  1  0.70691496  0.00000000  0.15126175  1.0
  H  H21  1  0.70691496  0.00000000  0.84873825  1.0
  H  H22  1  0.15149211  0.70960458  0.00000000  1.0
  H  H23  1  0.98712748  0.84747507  0.71971138  1.0
  H  H24  1  0.98712748  0.15252493  0.71971138  1.0
  H  H25  1  0.98712748  0.84747507  0.28028862  1.0
  H  H26  1  0.65211178  0.50000000  0.21094670  1.0
  H  H27  1  0.34850789  0.50000000  0.20960458  1.0
  H  H28  1  0.79308504  0.34873825  0.50000000  1.0
  H  H29  1  0.21011688  0.35064106  0.50000000  1.0
  H  H30  1  0.51287252  0.78028862  0.65252493  1.0
  H  H31  1  0.51287252  0.21971138  0.34747507  1.0

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