ErMgB6Os

高熵材料 HEA

MP-ID: mp-3293682 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

ErMgB6Os

MP-ID

mp-3293682

Elements

Sites

Density

8.4114

g/cm³

Volume

352.71

Å³

Cell a

3.5491

Cell b

8.8697

Cell c

11.2043

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
12.73	6.9544	80.3	(0,1,1)
15.82	5.6022	7.0	(0,0,2)
20.02	4.4349	21.4	(0,2,0)
21.55	4.1236	22.6	(0,2,1)
25.09	3.5491	100.0	(1,0,0)
25.88	3.4421	18.4	(0,1,3)
28.23	3.1613	26.8	(1,1,1)
29.80	2.9981	2.2	(1,0,2)
31.29	2.8587	47.0	(0,3,1)
31.31	2.8567	36.8	(0,2,3)
31.95	2.8011	9.1	(0,0,4)
32.31	2.7710	14.3	(1,2,0)
33.31	2.6900	12.3	(1,2,1)
33.55	2.6711	59.8	(0,1,4)
34.30	2.6148	9.1	(0,3,2)
36.16	2.4838	1.0	(1,2,2)
36.36	2.4709	13.5	(1,1,3)
37.99	2.3683	1.3	(0,2,4)
38.85	2.3181	17.5	(0,3,3)
40.52	2.2263	56.8	(1,3,1)
40.54	2.2254	46.0	(1,2,3)
40.69	2.2174	11.8	(0,4,0)
41.05	2.1988	13.2	(1,0,4)
42.35	2.1342	74.7	(1,1,4)

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Energy Properties

Formation Energy/atom

-0.58598

eV/atom

Energy/atom

-15.60355

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6036

eV/atom

Volume/atom

9.80

Å³

c/a Ratio

3.1569

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

1.4007

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.262%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3317

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.309

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkic

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293682

Reference Citation

The crystal structure and related material properties of ErMgB6Os were obtained from the Materials Project database (MP-ID: mp-3293682, 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_ErMgB6Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54912964
_cell_length_b   8.86969959
_cell_length_c   11.20431836
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErMgB6Os
_chemical_formula_sum   'Er4 Mg4 B24 Os4'
_cell_volume   352.70873368
_cell_formula_units_Z   4
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  0.32406184  0.41384888  1.0
  Er  Er1  1  0.00000000  0.67593816  0.58615112  1.0
  Er  Er2  1  0.00000000  0.82406184  0.08615112  1.0
  Er  Er3  1  0.00000000  0.17593816  0.91384888  1.0
  Mg  Mg4  1  0.00000000  0.94436601  0.37034290  1.0
  Mg  Mg5  1  0.00000000  0.05563399  0.62965810  1.0
  Mg  Mg6  1  0.00000000  0.44436601  0.12965710  1.0
  Mg  Mg7  1  0.00000000  0.55563399  0.87034190  1.0
  B  B8  1  0.50000000  0.55588522  0.43253857  1.0
  B  B9  1  0.50000000  0.44411478  0.56746143  1.0
  B  B10  1  0.50000000  0.05588522  0.06746143  1.0
  B  B11  1  0.50000000  0.94411478  0.93253857  1.0
  B  B12  1  0.50000000  0.75560618  0.41826417  1.0
  B  B13  1  0.50000000  0.24439382  0.58173583  1.0
  B  B14  1  0.50000000  0.25560618  0.08173583  1.0
  B  B15  1  0.50000000  0.74439382  0.91826417  1.0
  B  B16  1  0.50000000  0.79384998  0.26277170  1.0
  B  B17  1  0.50000000  0.20615002  0.73722830  1.0
  B  B18  1  0.50000000  0.29384898  0.23722830  1.0
  B  B19  1  0.50000000  0.70615002  0.76277170  1.0
  B  B20  1  0.50000000  0.62798976  0.18186712  1.0
  B  B21  1  0.50000000  0.37201024  0.81813288  1.0
  B  B22  1  0.50000000  0.12798976  0.31813288  1.0
  B  B23  1  0.50000000  0.87201024  0.68186712  1.0
  B  B24  1  0.50000000  0.98112254  0.21305365  1.0
  B  B25  1  0.50000000  0.01887746  0.78694635  1.0
  B  B26  1  0.50000000  0.48112254  0.28694635  1.0
  B  B27  1  0.50000000  0.51887746  0.71305365  1.0
  B  B28  1  0.50000000  0.59255379  0.02515010  1.0
  B  B29  1  0.50000000  0.40744621  0.97484990  1.0
  B  B30  1  0.50000000  0.09255379  0.47484990  1.0
  B  B31  1  0.50000000  0.90744621  0.52515010  1.0
  Os  Os32  1  0.00000000  0.64116438  0.31830593  1.0
  Os  Os33  1  0.00000000  0.35883562  0.68169407  1.0
  Os  Os34  1  0.00000000  0.14116438  0.18169407  1.0
  Os  Os35  1  0.00000000  0.85883562  0.81830593  1.0

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