KBa2(BeP)6

高熵材料 HEA

MP-ID: mp-3295812 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

KBa2(BeP)6

MP-ID

mp-3295812

Elements

Sites

Density

3.3935

g/cm³

Volume

270.93

Å³

Cell a

5.2004

Cell b

7.1556

Cell c

8.2389

α Angle

110.22

β Angle

108.40

γ Angle

90.00

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
12.16	7.2807	9.3	(0,0,1)
13.29	6.6639	53.8	(0,1,0)
14.38	6.1584	6.4	(0,1,-1)
18.11	4.8974	16.4	(1,0,0)
21.10	4.2108	2.7	(0,1,1)
21.16	4.1995	11.3	(1,1,-1)
23.19	3.8364	7.5	(0,1,-2)
23.83	3.7341	4.2	(1,1,0)
23.83	3.7341	4.2	(1,-1,-1)
24.45	3.6403	6.7	(0,0,2)
25.01	3.5600	1.7	(0,2,-1)
25.10	3.5485	29.0	(1,-1,1)
25.10	3.5484	14.5	(1,0,1)
25.10	3.5484	14.5	(1,0,-2)
26.76	3.3320	14.0	(0,2,0)
29.00	3.0792	4.7	(0,2,-2)
30.55	2.9267	4.7	(1,2,-1)
31.56	2.8347	100.0	(1,2,-2)
31.56	2.8345	100.0	(1,1,1)
32.02	2.7950	3.5	(0,1,2)
34.36	2.6101	3.5	(1,2,0)
34.41	2.6060	32.9	(0,1,-3)
34.49	2.6002	34.1	(2,0,-1)
36.70	2.4487	1.4	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.70667

eV/atom

Energy/atom

-9.97718

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.9772

eV/atom

Volume/atom

18.06

Å³

c/a Ratio

1.5843

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

Be · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.400

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8290

J/mol·K

Ω Parameter

0.5300

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.005%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4913

smaller = more stable mixing

VEC

3.133

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.815

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnma

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295812

Reference Citation

The crystal structure and related material properties of KBa2(BeP)6 were obtained from the Materials Project database (MP-ID: mp-3295812, 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_KBa2(BeP)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20038247
_cell_length_b   7.15561858
_cell_length_c   8.23893294
_cell_angle_alpha   110.22263688
_cell_angle_beta   108.39692004
_cell_angle_gamma   89.99999676
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2(BeP)6
_chemical_formula_sum   'K1 Ba2 Be6 P6'
_cell_volume   270.92817389
_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
  K  K0  1  0.00000000  0.00000000  0.00000000  1.0
  Ba  Ba1  1  0.65943595  0.00025366  0.31886891  1.0
  Ba  Ba2  1  0.34056405  0.99974634  0.68113109  1.0
  Be  Be3  1  0.41608814  0.49813089  0.33277837  1.0
  Be  Be4  1  0.08330677  0.50186911  0.66722163  1.0
  Be  Be5  1  0.75079000  0.50000000  0.00000000  1.0
  Be  Be6  1  0.58391186  0.50186911  0.66722163  1.0
  Be  Be7  1  0.24921000  0.50000000  0.00000000  1.0
  Be  Be8  1  0.91669323  0.49813089  0.33277837  1.0
  P  P9  1  0.21902320  0.30942010  0.43804640  1.0
  P  P10  1  0.88448211  0.31087440  0.76896322  1.0
  P  P11  1  0.55185926  0.31190171  0.10371951  1.0
  P  P12  1  0.78097680  0.69057990  0.56195360  1.0
  P  P13  1  0.44814074  0.68809829  0.89628049  1.0
  P  P14  1  0.11551789  0.68912560  0.23103678  1.0

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