Er5TcOsC7

高熵材料 HEA

MP-ID: mp-3293866 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Er5TcOsC7

MP-ID

mp-3293866

Elements

Sites

Density

10.4194

g/cm³

Volume

192.62

Å³

Cell a

8.1424

Cell b

8.1424

Cell c

3.4314

α Angle

90.00

β Angle

90.00

γ Angle

122.15

Space Group

Amm2

Point Group

mm2

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
12.42	7.1267	9.6	(1,-1,0,0)
12.84	6.8938	17.8	(1,0,-1,0)
21.85	4.0683	3.2	(2,-1,-1,0)
22.58	3.9382	1.9	(1,1,-2,0)
24.99	3.5634	9.1	(2,-2,0,0)
25.97	3.4314	3.1	(0,0,0,1)
29.07	3.0719	32.4	(1,0,-1,1)
33.43	2.6805	26.4	(3,-2,-1,0)
33.93	2.6423	77.9	(3,-1,-2,0)
34.18	2.6230	5.7	(2,-1,-1,1)
34.67	2.5871	93.7	(1,1,-2,1)
34.74	2.5820	33.9	(2,1,-3,0)
36.35	2.4717	100.0	(2,-2,0,1)
36.96	2.4319	2.3	(2,0,-2,1)
37.87	2.3756	2.6	(3,-3,0,0)
39.20	2.2979	10.9	(3,0,-3,0)
42.81	2.1124	11.1	(3,-2,-1,1)
43.21	2.0935	5.6	(3,-1,-2,1)
43.88	2.0632	1.8	(2,1,-3,1)
46.04	1.9714	3.4	(4,-3,-1,0)
46.10	1.9691	14.4	(2,2,-4,0)
47.63	1.9094	11.9	(3,0,-3,1)
51.28	1.7817	10.5	(4,-4,0,0)
52.28	1.7498	3.7	(4,-2,-2,1)

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Energy Properties

Formation Energy/atom

-0.52640

eV/atom

Energy/atom

-23.25552

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.2555

eV/atom

Volume/atom

13.76

Å³

c/a Ratio

0.4214

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0913

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0731

J/mol·K

Ω Parameter

8.0835

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.521%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6008

smaller = more stable mixing

VEC

7.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.328

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7872

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkpe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293866

Reference Citation

The crystal structure and related material properties of Er5TcOsC7 were obtained from the Materials Project database (MP-ID: mp-3293866, 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_Er5TcOsC7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14243010
_cell_length_b   8.14243006
_cell_length_c   3.43144170
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   122.15038606
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5TcOsC7
_chemical_formula_sum   'Er5 Tc1 Os1 C7'
_cell_volume   192.61531248
_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  0.50063975  0.49936025  0.00000000  1.0
  Er  Er1  1  0.07633173  0.33759253  0.50000000  1.0
  Er  Er2  1  0.92261219  0.66316379  0.50000000  1.0
  Er  Er3  1  0.66240747  0.92366827  0.50000000  1.0
  Er  Er4  1  0.33683621  0.07738781  0.50000000  1.0
  Tc  Tc5  1  0.28512256  0.71487744  0.00000000  1.0
  Os  Os6  1  0.71362772  0.28637228  0.00000000  1.0
  C  C7  1  0.62950867  0.37049133  0.50000000  1.0
  C  C8  1  0.37597217  0.62402783  0.50000000  1.0
  C  C9  1  0.99966913  0.00033087  0.00000000  1.0
  C  C10  1  0.17104627  0.17186517  0.00000000  1.0
  C  C11  1  0.82813483  0.82895373  0.00000000  1.0
  C  C12  1  0.99858114  0.50048885  0.00000000  1.0
  C  C13  1  0.49951115  0.00141886  0.00000000  1.0

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