ErMgFeB6

高熵材料 HEA

MP-ID: mp-3293061 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

ErMgFeB6

MP-ID

mp-3293061

Elements

Sites

Density

6.2448

g/cm³

Volume

332.15

Å³

Cell a

3.3881

Cell b

8.8009

Cell c

11.1391

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
12.82	6.9056	100.0	(0,1,1)
15.91	5.5695	7.8	(0,0,2)
18.86	4.7063	71.6	(0,1,2)
20.18	4.4004	38.7	(0,2,0)
21.72	4.0927	3.4	(0,2,1)
25.80	3.4528	7.4	(0,2,2)
26.05	3.4210	3.1	(0,1,3)
26.30	3.3881	98.6	(1,0,0)
29.36	3.0417	30.6	(1,1,1)
30.89	2.8946	5.6	(1,0,2)
31.53	2.8378	70.3	(0,2,3)
31.54	2.8369	81.1	(0,3,1)
32.14	2.7848	19.0	(0,0,4)
32.56	2.7497	48.8	(1,1,2)
33.38	2.6846	24.4	(1,2,0)
33.76	2.6550	68.0	(0,1,4)
34.36	2.6098	5.3	(1,2,1)
34.56	2.5956	8.9	(0,3,2)
37.18	2.4183	7.8	(1,2,2)
37.36	2.4073	1.2	(1,1,3)
38.25	2.3532	3.2	(0,2,4)
39.13	2.3019	6.0	(0,3,3)
41.02	2.2002	6.3	(0,4,0)
41.51	2.1755	86.9	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.50815

eV/atom

Energy/atom

-11.23995

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.2400

eV/atom

Volume/atom

9.23

Å³

c/a Ratio

3.2877

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

0.8575

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.007%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3128

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.124

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjkf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293061

Reference Citation

The crystal structure and related material properties of ErMgFeB6 were obtained from the Materials Project database (MP-ID: mp-3293061, 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_ErMgFeB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38810437
_cell_length_b   8.80086086
_cell_length_c   11.13908704
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErMgFeB6
_chemical_formula_sum   'Er4 Mg4 Fe4 B24'
_cell_volume   332.14791694
_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  0.82364320  0.08579349  1.0
  Er  Er1  1  0.00000000  0.17635680  0.91420651  1.0
  Er  Er2  1  0.00000000  0.32364320  0.41420651  1.0
  Er  Er3  1  0.00000000  0.67635680  0.58579349  1.0
  Mg  Mg4  1  0.00000000  0.44261064  0.13132863  1.0
  Mg  Mg5  1  0.00000000  0.55738936  0.86867137  1.0
  Mg  Mg6  1  0.00000000  0.94261064  0.36867137  1.0
  Mg  Mg7  1  0.00000000  0.05738936  0.63132863  1.0
  Fe  Fe8  1  0.00000000  0.14128023  0.18219686  1.0
  Fe  Fe9  1  0.00000000  0.85871977  0.81780314  1.0
  Fe  Fe10  1  0.00000000  0.64128023  0.31780314  1.0
  Fe  Fe11  1  0.00000000  0.35871977  0.68219686  1.0
  B  B12  1  0.50000000  0.05660227  0.06913306  1.0
  B  B13  1  0.50000000  0.94339773  0.93086694  1.0
  B  B14  1  0.50000000  0.55660227  0.43086694  1.0
  B  B15  1  0.50000000  0.44339773  0.56913306  1.0
  B  B16  1  0.50000000  0.25358468  0.08336494  1.0
  B  B17  1  0.50000000  0.74641532  0.91663506  1.0
  B  B18  1  0.50000000  0.75358468  0.41663506  1.0
  B  B19  1  0.50000000  0.24641532  0.58336494  1.0
  B  B20  1  0.50000000  0.29222490  0.23618397  1.0
  B  B21  1  0.50000000  0.70777510  0.76381603  1.0
  B  B22  1  0.50000000  0.79222490  0.26381603  1.0
  B  B23  1  0.50000000  0.20777510  0.73618397  1.0
  B  B24  1  0.50000000  0.12799254  0.31650514  1.0
  B  B25  1  0.50000000  0.87200746  0.68349486  1.0
  B  B26  1  0.50000000  0.62799254  0.18349486  1.0
  B  B27  1  0.50000000  0.37200746  0.81650514  1.0
  B  B28  1  0.50000000  0.48306295  0.28700020  1.0
  B  B29  1  0.50000000  0.51693705  0.71299980  1.0
  B  B30  1  0.50000000  0.98306295  0.21299980  1.0
  B  B31  1  0.50000000  0.01693705  0.78700020  1.0
  B  B32  1  0.50000000  0.09312377  0.47483320  1.0
  B  B33  1  0.50000000  0.90687623  0.52516680  1.0
  B  B34  1  0.50000000  0.59312377  0.02516680  1.0
  B  B35  1  0.50000000  0.40687623  0.97483320  1.0

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