Er3Mg5(B6Os)4

高熵材料 HEA

MP-ID: mp-3293638 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Er3Mg5(B6Os)4

MP-ID

mp-3293638

Elements

Sites

Density

7.8157

g/cm³

Volume

349.22

Å³

Cell a

3.5297

Cell b

8.8617

Cell c

11.1646

α Angle

89.94

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
7.92	11.1646	15.6	(0,0,1)
9.98	8.8617	11.3	(0,1,0)
12.75	6.9446	26.4	(0,1,1)
12.76	6.9374	61.1	(0,1,-1)
15.88	5.5823	18.3	(0,0,2)
18.78	4.7255	1.6	(0,1,2)
18.80	4.7210	2.4	(0,1,-2)
20.04	4.4308	18.9	(0,2,0)
21.57	4.1199	15.5	(0,2,1)
21.59	4.1169	26.6	(0,2,-1)
23.91	3.7215	2.3	(0,0,3)
25.23	3.5297	100.0	(1,0,0)
25.66	3.4723	2.7	(0,2,2)
25.96	3.4325	21.3	(0,1,3)
25.98	3.4299	5.5	(0,1,-3)
26.48	3.3655	2.3	(1,0,1)
27.19	3.2792	2.4	(1,1,0)
28.36	3.1466	8.8	(1,1,1)
28.37	3.1459	20.2	(1,1,-1)
29.95	2.9834	6.7	(1,0,2)
31.32	2.8564	20.6	(0,3,1)
31.33	2.8549	23.5	(0,3,-1)
31.37	2.8512	16.5	(0,2,3)
31.41	2.8482	17.0	(0,2,-3)

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Energy Properties

Formation Energy/atom

-0.50594

eV/atom

Energy/atom

-14.69694

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.6969

eV/atom

Volume/atom

9.70

Å³

c/a Ratio

3.1630

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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 · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9957

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2782

J/mol·K

Ω Parameter

1.1556

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.735%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3280

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.844

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7182

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkgk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293638

Reference Citation

The crystal structure and related material properties of Er3Mg5(B6Os)4 were obtained from the Materials Project database (MP-ID: mp-3293638, 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_Er3Mg5(B6Os)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52971081
_cell_length_b   8.86169379
_cell_length_c   11.16458589
_cell_angle_alpha   89.93930617
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er3Mg5(B6Os)4
_chemical_formula_sum   'Er3 Mg5 B24 Os4'
_cell_volume   349.21930194
_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
  Er  Er0  1  0.00000000  0.32276582  0.41416494  1.0
  Er  Er1  1  0.00000000  0.67557992  0.58776210  1.0
  Er  Er2  1  0.00000000  0.82376785  0.08457517  1.0
  Mg  Mg3  1  0.00000000  0.16985295  0.91267150  1.0
  Mg  Mg4  1  0.00000000  0.94522139  0.37012410  1.0
  Mg  Mg5  1  0.00000000  0.05785616  0.63048749  1.0
  Mg  Mg6  1  0.00000000  0.44493012  0.12637542  1.0
  Mg  Mg7  1  0.00000000  0.55808134  0.87218826  1.0
  B  B8  1  0.50000000  0.55497847  0.43319336  1.0
  B  B9  1  0.50000000  0.44373224  0.56799693  1.0
  B  B10  1  0.50000000  0.05489064  0.06489171  1.0
  B  B11  1  0.50000000  0.94511024  0.93285194  1.0
  B  B12  1  0.50000000  0.75590336  0.41843563  1.0
  B  B13  1  0.50000000  0.24383276  0.58383963  1.0
  B  B14  1  0.50000000  0.25647398  0.07869531  1.0
  B  B15  1  0.50000000  0.74482043  0.91763848  1.0
  B  B16  1  0.50000000  0.79440766  0.26256693  1.0
  B  B17  1  0.50000000  0.20484552  0.73971966  1.0
  B  B18  1  0.50000000  0.29385993  0.23630757  1.0
  B  B19  1  0.50000000  0.70586324  0.76303446  1.0
  B  B20  1  0.50000000  0.62851903  0.18177258  1.0
  B  B21  1  0.50000000  0.36987655  0.82098115  1.0
  B  B22  1  0.50000000  0.12869979  0.31729996  1.0
  B  B23  1  0.50000000  0.87207595  0.68235981  1.0
  B  B24  1  0.50000000  0.98146646  0.21195622  1.0
  B  B25  1  0.50000000  0.02117958  0.78840438  1.0
  B  B26  1  0.50000000  0.48050375  0.28636301  1.0
  B  B27  1  0.50000000  0.51893470  0.71414603  1.0
  B  B28  1  0.50000000  0.59236352  0.02481076  1.0
  B  B29  1  0.50000000  0.40727572  0.97479819  1.0
  B  B30  1  0.50000000  0.09244439  0.47511004  1.0
  B  B31  1  0.50000000  0.90740254  0.52544938  1.0
  Os  Os32  1  0.00000000  0.64027614  0.31908746  1.0
  Os  Os33  1  0.00000000  0.36054635  0.68403165  1.0
  Os  Os34  1  0.00000000  0.14133284  0.17780645  1.0
  Os  Os35  1  0.00000000  0.86032467  0.81809935  1.0

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