NaCa(PrB12)2

高熵材料 HEA

MP-ID: mp-3296164 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

NaCa(PrB12)2

MP-ID

mp-3296164

Elements

Sites

Density

3.5333

g/cm³

Volume

284.03

Å³

Cell a

7.1682

Cell b

7.1682

Cell c

5.8636

α Angle

90.00

β Angle

90.00

γ Angle

109.49

Space Group

Cmmm

Point Group

mmm

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
13.10	6.7575	1.5	(1,0,0)
15.11	5.8636	85.5	(0,0,1)
15.14	5.8534	85.2	(1,-1,0)
21.45	4.1426	80.3	(1,-1,1)
21.48	4.1377	40.1	(1,1,0)
26.36	3.3807	47.5	(1,1,1)
26.38	3.3788	23.7	(0,2,0)
26.38	3.3787	23.7	(2,0,0)
30.49	2.9318	50.3	(0,0,2)
30.54	2.9275	100.0	(0,2,1)
30.54	2.9275	100.0	(2,0,1)
30.55	2.9267	49.8	(2,-2,0)
34.21	2.6214	24.4	(1,-1,2)
34.24	2.6186	24.3	(2,-2,1)
37.60	2.3922	65.8	(1,1,2)
37.65	2.3894	32.8	(1,-3,0)
37.65	2.3894	32.8	(3,-1,0)
40.75	2.2144	30.0	(2,0,2)
40.78	2.2127	14.9	(1,-3,1)
40.78	2.2127	14.9	(3,-1,1)
43.70	2.0713	45.4	(2,-2,2)
43.76	2.0688	22.7	(2,2,0)
46.46	1.9545	5.2	(0,0,3)
46.55	1.9511	5.2	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.46055

eV/atom

Energy/atom

-9.23636

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.2364

eV/atom

Volume/atom

10.14

Å³

c/a Ratio

0.8180

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.857

Element Family

Metalloid-Nonmetal

Solute Fraction

0.143

Interstitial Fraction

0.857

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.5586

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.6446

J/mol·K

Ω Parameter

2.0637

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.098%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3488

smaller = more stable mixing

VEC

2.893

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.845

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4030

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnzo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296164

Reference Citation

The crystal structure and related material properties of NaCa(PrB12)2 were obtained from the Materials Project database (MP-ID: mp-3296164, 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_NaCa(PrB12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16815332
_cell_length_b   7.16815452
_cell_length_c   5.86359886
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   109.48824065
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa(PrB12)2
_chemical_formula_sum   'Na1 Ca1 Pr2 B24'
_cell_volume   284.02528325
_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  0.00000000  0.00000000  0.00000000  1.0
  Ca  Ca1  1  0.50000000  0.50000000  0.00000000  1.0
  Pr  Pr2  1  0.75187617  0.24812383  0.50000000  1.0
  Pr  Pr3  1  0.24812383  0.75187617  0.50000000  1.0
  B  B4  1  0.17605255  0.32475044  0.65001375  1.0
  B  B5  1  0.92479931  0.57503523  0.14846993  1.0
  B  B6  1  0.67524956  0.82394745  0.65001375  1.0
  B  B7  1  0.42496477  0.07520069  0.14846993  1.0
  B  B8  1  0.17605255  0.32475044  0.34998625  1.0
  B  B9  1  0.92479931  0.57503523  0.85153007  1.0
  B  B10  1  0.67524956  0.82394745  0.34998625  1.0
  B  B11  1  0.42496477  0.07520069  0.85153007  1.0
  B  B12  1  0.39952620  0.39952620  0.50000000  1.0
  B  B13  1  0.14877792  0.64982023  0.00000000  1.0
  B  B14  1  0.89904444  0.89904444  0.50000000  1.0
  B  B15  1  0.64982023  0.14877792  0.00000000  1.0
  B  B16  1  0.32475044  0.17605255  0.65001375  1.0
  B  B17  1  0.07520069  0.42496477  0.14846993  1.0
  B  B18  1  0.82394745  0.67524956  0.65001375  1.0
  B  B19  1  0.57503523  0.92479931  0.14846993  1.0
  B  B20  1  0.10095556  0.10095556  0.50000000  1.0
  B  B21  1  0.85122208  0.35017977  0.00000000  1.0
  B  B22  1  0.60047380  0.60047380  0.50000000  1.0
  B  B23  1  0.35017977  0.85122208  0.00000000  1.0
  B  B24  1  0.32475044  0.17605255  0.34998625  1.0
  B  B25  1  0.07520069  0.42496477  0.85153007  1.0
  B  B26  1  0.82394745  0.67524956  0.34998625  1.0
  B  B27  1  0.57503523  0.92479931  0.85153007  1.0

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