Er5Tc2BC6

高熵材料 HEA

MP-ID: mp-3293812 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Er5Tc2BC6

MP-ID

mp-3293812

Elements

Sites

Density

9.5767

g/cm³

Volume

193.36

Å³

Cell a

8.2010

Cell b

8.2010

Cell c

3.3934

α Angle

90.00

β Angle

90.00

γ Angle

122.09

Space Group

Cmmm

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
12.74	6.9482	7.7	(1,0,-1,0)
21.69	4.0977	3.0	(2,-1,-1,0)
21.69	4.0977	3.0	(1,-2,1,0)
22.39	3.9705	6.4	(1,1,-2,0)
24.82	3.5879	14.6	(2,-2,0,0)
26.26	3.3934	7.5	(0,0,0,1)
29.29	3.0492	31.7	(1,0,-1,1)
33.19	2.6994	23.9	(3,-2,-1,0)
33.67	2.6620	75.9	(3,-1,-2,0)
34.31	2.6136	2.0	(2,-1,-1,1)
34.45	2.6031	38.0	(2,1,-3,0)
34.78	2.5796	83.9	(1,1,-2,1)
36.44	2.4654	100.0	(2,-2,0,1)
37.60	2.3919	1.2	(3,-3,0,0)
38.88	2.3161	8.3	(3,0,-3,0)
42.81	2.1125	5.9	(3,-2,-1,1)
43.19	2.0945	9.1	(3,-1,-2,1)
43.83	2.0654	2.2	(2,1,-3,1)
45.70	1.9852	12.3	(2,2,-4,0)
45.70	1.9851	1.5	(4,-3,-1,0)
47.53	1.9130	16.1	(3,0,-3,1)
50.90	1.7940	13.1	(4,-4,0,0)
52.15	1.7540	1.8	(4,-2,-2,1)
54.05	1.6967	18.2	(0,0,0,2)

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Energy Properties

Formation Energy/atom

-0.59903

eV/atom

Energy/atom

-21.21234

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.2123

eV/atom

Volume/atom

13.81

Å³

c/a Ratio

0.4138

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1973

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9547

J/mol·K

Ω Parameter

6.3640

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.596%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5790

smaller = more stable mixing

VEC

6.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.375

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8637

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfknc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293812

Reference Citation

The crystal structure and related material properties of Er5Tc2BC6 were obtained from the Materials Project database (MP-ID: mp-3293812, 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

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Raw CIF Data

# generated using pymatgen
data_Er5Tc2BC6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.20102555
_cell_length_b   8.20102534
_cell_length_c   3.39337301
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   122.08769462
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5Tc2BC6
_chemical_formula_sum   'Er5 Tc2 B1 C6'
_cell_volume   193.36253758
_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  0.50000000  0.50000000  0.00000000  1.0
  Er  Er1  1  0.07905467  0.33170087  0.50000000  1.0
  Er  Er2  1  0.92094533  0.66829913  0.50000000  1.0
  Er  Er3  1  0.66829913  0.92094533  0.50000000  1.0
  Er  Er4  1  0.33170087  0.07905467  0.50000000  1.0
  Tc  Tc5  1  0.71401527  0.28598473  0.00000000  1.0
  Tc  Tc6  1  0.28598473  0.71401527  0.00000000  1.0
  B  B7  1  0.00000000  0.00000000  0.00000000  1.0
  C  C8  1  0.62663986  0.37336014  0.50000000  1.0
  C  C9  1  0.37336014  0.62663986  0.50000000  1.0
  C  C10  1  0.18358511  0.18358511  0.00000000  1.0
  C  C11  1  0.81641489  0.81641489  0.00000000  1.0
  C  C12  1  0.00000000  0.50000000  0.00000000  1.0
  C  C13  1  0.50000000  0.00000000  0.00000000  1.0

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