Er9Sc(GeB4)4

高熵材料 HEA

MP-ID: mp-3293494 · Space group: P4/m (#83)

Materials Project API

Basic Information

Formula

Er9Sc(GeB4)4

MP-ID

mp-3293494

Elements

Sites

Density

8.2033

g/cm³

Volume

407.65

Å³

Cell a

7.1617

Cell b

7.1617

Cell c

7.9479

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/m

Point Group

4/m

Crystal System

Tetragonal

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
11.13	7.9479	3.3	(0,0,1)
12.36	7.1617	2.9	(1,0,0)
16.66	5.3204	3.4	(1,0,1)
17.51	5.0641	2.1	(1,1,0)
22.37	3.9739	13.8	(0,0,2)
24.87	3.5809	16.8	(2,0,0)
25.64	3.4748	1.3	(1,0,2)
27.32	3.2648	8.7	(2,0,1)
27.86	3.2028	39.0	(2,1,0)
28.55	3.1263	5.3	(1,1,2)
30.08	2.9707	17.5	(2,1,1)
33.69	2.6602	52.2	(2,0,2)
33.83	2.6493	14.4	(0,0,3)
35.45	2.5320	12.4	(2,2,0)
36.02	2.4937	100.0	(2,1,2)
39.80	2.2647	25.7	(3,1,0)
41.46	2.1780	3.8	(3,1,1)
42.33	2.1354	3.1	(2,2,2)
44.38	2.0414	4.0	(2,1,3)
45.66	1.9870	13.7	(0,0,4)
45.68	1.9863	5.3	(3,2,0)
46.13	1.9676	1.5	(3,1,2)
47.16	1.9270	1.6	(3,2,1)
49.82	1.8305	4.5	(2,2,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.80757

eV/atom

Energy/atom

-17.13280

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.1328

eV/atom

Volume/atom

13.59

Å³

c/a Ratio

1.1098

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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 · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.533

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0785

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9665

J/mol·K

Ω Parameter

3.7645

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.993%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3694

smaller = more stable mixing

VEC

5.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.800

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7780

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkaw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293494

Reference Citation

The crystal structure and related material properties of Er9Sc(GeB4)4 were obtained from the Materials Project database (MP-ID: mp-3293494, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Er9Sc(GeB4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16169433
_cell_length_b   7.16169433
_cell_length_c   7.94788278
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er9Sc(GeB4)4
_chemical_formula_sum   'Er9 Sc1 Ge4 B16'
_cell_volume   407.64583999
_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  0.68105645  0.18007981  0.22310248  1.0
  Er  Er1  1  0.31894355  0.81992019  0.77689752  1.0
  Er  Er2  1  0.31894355  0.81992019  0.22310248  1.0
  Er  Er3  1  0.81992019  0.68105645  0.22310248  1.0
  Er  Er4  1  0.81992019  0.68105645  0.77689752  1.0
  Er  Er5  1  0.68105645  0.18007981  0.77689752  1.0
  Er  Er6  1  0.18007981  0.31894355  0.77689752  1.0
  Er  Er7  1  0.18007981  0.31894355  0.22310248  1.0
  Er  Er8  1  0.50000000  0.50000000  0.50000000  1.0
  Sc  Sc9  1  0.00000000  0.00000000  0.50000000  1.0
  Ge  Ge10  1  0.11649664  0.62715020  0.50000000  1.0
  Ge  Ge11  1  0.88350336  0.37284980  0.50000000  1.0
  Ge  Ge12  1  0.37284980  0.11649664  0.50000000  1.0
  Ge  Ge13  1  0.62715020  0.88350336  0.50000000  1.0
  B  B14  1  0.17227870  0.03938245  0.00000000  1.0
  B  B15  1  0.82772130  0.96061755  0.00000000  1.0
  B  B16  1  0.96061755  0.17227870  0.00000000  1.0
  B  B17  1  0.32789833  0.53974390  0.00000000  1.0
  B  B18  1  0.03938245  0.82772130  0.00000000  1.0
  B  B19  1  0.67210167  0.46025610  0.00000000  1.0
  B  B20  1  0.53974390  0.67210167  0.00000000  1.0
  B  B21  1  0.46025610  0.32789833  0.00000000  1.0
  B  B22  1  0.09066872  0.59063691  0.00000000  1.0
  B  B23  1  0.90933128  0.40936309  0.00000000  1.0
  B  B24  1  0.40936309  0.09066872  0.00000000  1.0
  B  B25  1  0.59063691  0.90933128  0.00000000  1.0
  B  B26  1  0.00000000  0.00000000  0.16609040  1.0
  B  B27  1  0.00000000  0.00000000  0.83390960  1.0
  B  B28  1  0.50000000  0.50000000  0.83430921  1.0
  B  B29  1  0.50000000  0.50000000  0.16569079  1.0

Get direct link