RbNa(CeB12)2

高熵材料 HEA

MP-ID: mp-3295580 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

RbNa(CeB12)2

MP-ID

mp-3295580

Elements

Sites

Density

3.7178

g/cm³

Volume

289.49

Å³

Cell a

4.1695

Cell b

5.8982

Cell c

11.7718

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
7.51	11.7718	11.1	(0,0,1)
15.02	5.8982	21.1	(0,1,0)
15.05	5.8859	21.0	(0,0,2)
16.81	5.2733	4.8	(0,1,1)
21.31	4.1695	22.6	(1,0,0)
21.33	4.1663	45.1	(0,1,2)
22.62	3.9302	2.2	(1,0,1)
22.66	3.9239	1.5	(0,0,3)
26.17	3.4047	11.6	(1,1,0)
26.19	3.4023	11.6	(1,0,2)
27.27	3.2706	3.2	(1,1,1)
27.30	3.2670	1.2	(0,1,3)
30.31	2.9491	25.1	(0,2,0)
30.33	2.9471	100.0	(1,1,2)
30.37	2.9429	24.8	(0,0,4)
31.30	2.8575	1.3	(1,0,3)
34.00	2.6367	5.9	(0,2,2)
34.05	2.6333	5.9	(0,1,4)
34.89	2.5716	1.1	(1,1,3)
37.35	2.4077	32.2	(1,2,0)
37.40	2.4043	32.3	(1,0,4)
38.15	2.3589	1.1	(1,2,1)
40.48	2.2285	7.3	(1,2,2)
40.52	2.2265	7.3	(1,1,4)

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Energy Properties

Formation Energy/atom

-0.37041

eV/atom

Energy/atom

-9.49501

eV/atom

Energy above Hull

0.0007

eV/atom

Uncorrected Energy

-9.4950

eV/atom

Volume/atom

10.34

Å³

c/a Ratio

2.8233

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9520

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006740

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

1.0884

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.598%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3680

smaller = more stable mixing

VEC

2.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.021

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4030

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfndc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295580

Reference Citation

The crystal structure and related material properties of RbNa(CeB12)2 were obtained from the Materials Project database (MP-ID: mp-3295580, 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_RbNa(CeB12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16945482
_cell_length_b   5.89818893
_cell_length_c   11.77174790
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbNa(CeB12)2
_chemical_formula_sum   'Rb1 Na1 Ce2 B24'
_cell_volume   289.49355858
_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
  Rb  Rb0  1  0.00000000  0.00000000  0.50000000  1.0
  Na  Na1  1  0.00000000  0.00000000  0.00000000  1.0
  Ce  Ce2  1  0.00000000  0.50000000  0.24848426  1.0
  Ce  Ce3  1  0.00000000  0.50000000  0.75151574  1.0
  B  B4  1  0.20248699  0.50000000  0.50000000  1.0
  B  B5  1  0.20241355  0.00000000  0.75294359  1.0
  B  B6  1  0.20174195  0.50000000  0.00000000  1.0
  B  B7  1  0.20241355  0.00000000  0.24705641  1.0
  B  B8  1  0.50000000  0.64900499  0.57486670  1.0
  B  B9  1  0.50000000  0.14740133  0.82748657  1.0
  B  B10  1  0.50000000  0.64943968  0.07371843  1.0
  B  B11  1  0.50000000  0.14835278  0.32283693  1.0
  B  B12  1  0.50000000  0.35099501  0.57486670  1.0
  B  B13  1  0.50000000  0.85259867  0.82748657  1.0
  B  B14  1  0.50000000  0.35056032  0.07371843  1.0
  B  B15  1  0.50000000  0.85164722  0.32283693  1.0
  B  B16  1  0.50000000  0.35099501  0.42513330  1.0
  B  B17  1  0.50000000  0.85164722  0.67716307  1.0
  B  B18  1  0.50000000  0.35056032  0.92628157  1.0
  B  B19  1  0.50000000  0.85259867  0.17251343  1.0
  B  B20  1  0.50000000  0.64900499  0.42513330  1.0
  B  B21  1  0.50000000  0.14835278  0.67716307  1.0
  B  B22  1  0.50000000  0.64943968  0.92628157  1.0
  B  B23  1  0.50000000  0.14740133  0.17251343  1.0
  B  B24  1  0.79751301  0.50000000  0.50000000  1.0
  B  B25  1  0.79758645  0.00000000  0.75294359  1.0
  B  B26  1  0.79825805  0.50000000  0.00000000  1.0
  B  B27  1  0.79758645  0.00000000  0.24705641  1.0

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