YbSc2(CO3)4

高熵材料 HEA

MP-ID: mp-3293441 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

YbSc2(CO3)4

MP-ID

mp-3293441

Elements

Sites

Density

3.8123

g/cm³

Volume

438.18

Å³

Cell a

6.0010

Cell b

9.7482

Cell c

7.7923

α Angle

89.94

β Angle

105.98

γ Angle

89.34

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

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
11.81	7.4910	100.0	(0,0,1)
15.36	5.7685	54.0	(1,0,0)
16.62	5.3356	2.2	(1,0,-1)
18.20	4.8737	34.0	(0,2,0)
21.71	4.0936	3.4	(0,2,1)
21.80	4.0769	3.4	(0,2,-1)
21.88	4.0616	2.7	(1,0,1)
23.75	3.7456	15.2	(1,2,0)
23.76	3.7455	15.1	(0,0,2)
24.05	3.7005	14.6	(1,-2,0)
24.52	3.6311	18.7	(1,0,-2)
24.64	3.6132	15.3	(1,2,-1)
24.84	3.5839	14.7	(1,-2,-1)
28.45	3.1373	11.1	(1,2,1)
28.77	3.1033	11.6	(1,-2,1)
29.98	2.9810	9.8	(2,0,-1)
30.02	2.9763	9.9	(0,2,2)
30.16	2.9634	8.0	(0,2,-2)
30.65	2.9166	42.5	(1,2,-2)
30.76	2.9071	43.9	(1,-2,-2)
31.01	2.8843	41.5	(2,0,0)
31.87	2.8080	8.0	(1,0,2)
35.01	2.5633	3.4	(1,0,-3)
35.12	2.5555	2.9	(2,2,-1)

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Energy Properties

Formation Energy/atom

-2.22594

eV/atom

Energy/atom

-11.21466

eV/atom

Energy above Hull

0.0908

eV/atom

Uncorrected Energy

-11.2147

eV/atom

Volume/atom

11.53

Å³

c/a Ratio

1.2985

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.211

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0102

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3989

J/mol·K

Ω Parameter

0.9837

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.170%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7937

smaller = more stable mixing

VEC

4.421

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.290

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7287

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjyv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293441

Reference Citation

The crystal structure and related material properties of YbSc2(CO3)4 were obtained from the Materials Project database (MP-ID: mp-3293441, 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_YbSc2(CO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00094518
_cell_length_b   9.74817382
_cell_length_c   7.79228359
_cell_angle_alpha   89.93504578
_cell_angle_beta   105.98303306
_cell_angle_gamma   89.34067001
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbSc2(CO3)4
_chemical_formula_sum   'Yb2 Sc4 C8 O24'
_cell_volume   438.18051647
_cell_formula_units_Z   2
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
  Yb  Yb0  1  0.50001082  0.25000393  0.50000298  1.0
  Yb  Yb1  1  0.50001937  0.74999292  0.50000937  1.0
  Sc  Sc2  1  0.50000009  0.75000300  0.00000723  1.0
  Sc  Sc3  1  0.50000148  0.24999514  0.99999543  1.0
  Sc  Sc4  1  0.00000374  0.00000400  0.49999328  1.0
  Sc  Sc5  1  0.99999690  0.50000122  0.50000232  1.0
  C  C6  1  0.01063518  0.24952975  0.73492704  1.0
  C  C7  1  0.01062588  0.74953532  0.73492509  1.0
  C  C8  1  0.98936870  0.25047416  0.26507172  1.0
  C  C9  1  0.98936649  0.75047351  0.26507665  1.0
  C  C10  1  0.51094000  0.00040689  0.24393595  1.0
  C  C11  1  0.51093278  0.50040332  0.24393231  1.0
  C  C12  1  0.48905937  0.49959067  0.75606857  1.0
  C  C13  1  0.48906513  0.99958705  0.75606007  1.0
  O  O14  1  0.35770524  0.44682374  0.60890703  1.0
  O  O15  1  0.35770946  0.94681856  0.60889859  1.0
  O  O16  1  0.64229513  0.05318033  0.39109403  1.0
  O  O17  1  0.64228393  0.55317032  0.39109680  1.0
  O  O18  1  0.60046453  0.42175839  0.88042779  1.0
  O  O19  1  0.60046840  0.92175653  0.88042304  1.0
  O  O20  1  0.39953550  0.07823252  0.11956774  1.0
  O  O21  1  0.39953252  0.57823481  0.11957037  1.0
  O  O22  1  0.01571935  0.37995436  0.28666358  1.0
  O  O23  1  0.01571248  0.87995550  0.28665866  1.0
  O  O24  1  0.98428226  0.12004971  0.71333498  1.0
  O  O25  1  0.98425898  0.62005559  0.71332758  1.0
  O  O26  1  0.49731029  0.36785377  0.23417288  1.0
  O  O27  1  0.49731777  0.86785635  0.23418478  1.0
  O  O28  1  0.50269093  0.13213701  0.76581928  1.0
  O  O29  1  0.50268274  0.63213928  0.76583080  1.0
  O  O30  1  0.87421671  0.33031014  0.61433783  1.0
  O  O31  1  0.87421255  0.83031995  0.61433958  1.0
  O  O32  1  0.12578622  0.16969521  0.38566163  1.0
  O  O33  1  0.12578839  0.66969863  0.38567054  1.0
  O  O34  1  0.16105220  0.30122765  0.86471123  1.0
  O  O35  1  0.16104907  0.80122481  0.86471180  1.0
  O  O36  1  0.83895250  0.19877650  0.13528625  1.0
  O  O37  1  0.83894693  0.69877244  0.13529618  1.0

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