Er4BeB14

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293118 · Space group: P4/mnc (#128)

Materials Project API

Basic Information

Formula

Er4BeB14

MP-ID

mp-3293118

Elements

Sites

Density

7.3260

g/cm³

Volume

375.99

Å³

Cell a

7.1593

Cell b

7.1593

Cell c

7.3356

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mnc

Point Group

4/mmm

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
17.31	5.1236	3.0	(1,0,1)
17.52	5.0624	3.8	(1,1,0)
24.27	3.6678	54.2	(0,0,2)
24.87	3.5797	46.9	(2,0,0)
27.87	3.2017	87.3	(2,1,0)
30.09	2.9702	4.3	(1,1,2)
30.46	2.9344	2.1	(2,1,1)
35.03	2.5618	54.3	(2,0,2)
35.46	2.5312	9.7	(2,2,0)
37.28	2.4120	100.0	(2,1,2)
39.82	2.2640	12.2	(3,1,0)
41.75	2.1633	5.1	(3,1,1)
43.44	2.0833	14.1	(2,2,2)
45.69	1.9856	3.5	(3,2,0)
46.75	1.9433	1.3	(2,1,3)
47.18	1.9265	17.3	(3,1,2)
47.43	1.9167	2.6	(3,2,1)
49.72	1.8339	13.3	(0,0,4)
52.40	1.7462	3.8	(3,2,2)
52.72	1.7364	31.3	(4,1,0)
53.12	1.7243	1.1	(1,1,4)
54.37	1.6875	13.5	(3,3,0)
55.30	1.6613	1.9	(3,1,3)
56.37	1.6322	12.4	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.67904

eV/atom

Energy/atom

-13.46265

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.4627

eV/atom

Volume/atom

9.89

Å³

c/a Ratio

1.0246

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.737

Element Family

Metalloid-Nonmetal

Solute Fraction

0.263

Interstitial Fraction

0.737

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7080

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.8865

J/mol·K

Ω Parameter

3.9492

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.547%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3302

smaller = more stable mixing

VEC

4.842

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.268

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6445

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjmk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293118

Reference Citation

The crystal structure and related material properties of Er4BeB14 were obtained from the Materials Project database (MP-ID: mp-3293118, 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_Er4BeB14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15930938
_cell_length_b   7.15930938
_cell_length_c   7.33558781
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er4BeB14
_chemical_formula_sum   'Er8 Be2 B28'
_cell_volume   375.99076786
_cell_formula_units_Z   2
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
  Er  Er0  1  0.19450742  0.32907934  0.00000000  1.0
  Er  Er1  1  0.67092066  0.19450742  0.00000000  1.0
  Er  Er2  1  0.32907934  0.80549258  0.00000000  1.0
  Er  Er3  1  0.69450742  0.17092066  0.50000000  1.0
  Er  Er4  1  0.30549258  0.82907934  0.50000000  1.0
  Er  Er5  1  0.80549258  0.67092066  0.00000000  1.0
  Er  Er6  1  0.82907934  0.69450742  0.50000000  1.0
  Er  Er7  1  0.17092066  0.30549258  0.50000000  1.0
  Be  Be8  1  0.00000000  0.00000000  0.00000000  1.0
  Be  Be9  1  0.50000000  0.50000000  0.50000000  1.0
  B  B10  1  0.17435984  0.03874959  0.22736839  1.0
  B  B11  1  0.96125041  0.17435984  0.22736839  1.0
  B  B12  1  0.03874959  0.82564016  0.22736839  1.0
  B  B13  1  0.67435984  0.46125041  0.27263161  1.0
  B  B14  1  0.32564016  0.53874959  0.27263161  1.0
  B  B15  1  0.82564016  0.96125041  0.22736839  1.0
  B  B16  1  0.53874959  0.67435984  0.27263161  1.0
  B  B17  1  0.46125041  0.32564016  0.27263161  1.0
  B  B18  1  0.82564016  0.96125041  0.77263161  1.0
  B  B19  1  0.03874959  0.82564016  0.77263161  1.0
  B  B20  1  0.96125041  0.17435984  0.77263161  1.0
  B  B21  1  0.32564016  0.53874959  0.72736839  1.0
  B  B22  1  0.67435984  0.46125041  0.72736839  1.0
  B  B23  1  0.17435984  0.03874959  0.77263161  1.0
  B  B24  1  0.46125041  0.32564016  0.72736839  1.0
  B  B25  1  0.53874959  0.67435984  0.72736839  1.0
  B  B26  1  0.08827692  0.58827692  0.25000000  1.0
  B  B27  1  0.41172308  0.08827692  0.25000000  1.0
  B  B28  1  0.58827692  0.91172308  0.25000000  1.0
  B  B29  1  0.91172308  0.41172308  0.25000000  1.0
  B  B30  1  0.91172308  0.41172308  0.75000000  1.0
  B  B31  1  0.58827692  0.91172308  0.75000000  1.0
  B  B32  1  0.41172308  0.08827692  0.75000000  1.0
  B  B33  1  0.08827692  0.58827692  0.75000000  1.0
  B  B34  1  0.00000000  0.00000000  0.38780761  1.0
  B  B35  1  0.50000000  0.50000000  0.11219239  1.0
  B  B36  1  0.00000000  0.00000000  0.61219239  1.0
  B  B37  1  0.50000000  0.50000000  0.88780761  1.0

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